Molecule SMILES: CC1(CC1)C(=O)C(=O)N
Rotational constants A, B, C (GHz): 2.86023, 1.31008, 0.9716
Dipole moment mu (Debye): 0.9908
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1215.8496
Zero-point vibrational energy (Hartree): 0.146398
Internal energy at 0 K (Hartree): -439.127832
Internal energy at 298.15 K (Hartree): -439.118487
Enthalpy at 298.15 K (Hartree): -439.117543
Free energy at 298.15 K (Hartree): -439.162905
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1776.9322955161
Atomization energy at 298.15 K (kcal/mol): -1787.0659383571
Atomization enthalpy at 298.15 K (kcal/mol): -1797.1418503701
Atomization free energy at 298.15 K (kcal/mol): -1655.8073707911