Molecule SMILES: CC1(CC1)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.5649, 1.03718, 0.8619
Dipole moment mu (Debye): 5.7646
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1339.8091
Zero-point vibrational energy (Hartree): 0.146346
Internal energy at 0 K (Hartree): -439.127791
Internal energy at 298.15 K (Hartree): -439.11855
Enthalpy at 298.15 K (Hartree): -439.117606
Free energy at 298.15 K (Hartree): -439.162491
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1776.9065676471
Atomization energy at 298.15 K (kcal/mol): -1787.1054714241
Atomization enthalpy at 298.15 K (kcal/mol): -1797.1813834371
Atomization free energy at 298.15 K (kcal/mol): -1655.5475820651