Molecule SMILES: CC1CCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.86862, 1.35373, 0.95697
Dipole moment mu (Debye): 3.0709
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1202.9225
Zero-point vibrational energy (Hartree): 0.149164
Internal energy at 0 K (Hartree): -439.182373
Internal energy at 298.15 K (Hartree): -439.174053
Enthalpy at 298.15 K (Hartree): -439.173109
Free energy at 298.15 K (Hartree): -439.21554
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1811.1572638851
Atomization energy at 298.15 K (kcal/mol): -1821.9341034511
Atomization enthalpy at 298.15 K (kcal/mol): -1832.0100154641
Atomization free energy at 298.15 K (kcal/mol): -1688.836307006