Molecule SMILES: CC(=O)C1(CC1)NC=O
Rotational constants A, B, C (GHz): 2.22457, 1.52512, 1.11859
Dipole moment mu (Debye): 4.1374
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1133.6375
Zero-point vibrational energy (Hartree): 0.145608
Internal energy at 0 K (Hartree): -439.120003
Internal energy at 298.15 K (Hartree): -439.110617
Enthalpy at 298.15 K (Hartree): -439.109673
Free energy at 298.15 K (Hartree): -439.154643
Heat capacity at 298.15 K (cal/mol K): 34.06
Atomization energy at 0 K (kcal/mol): -1772.0195275551
Atomization energy at 298.15 K (kcal/mol): -1782.1274425271
Atomization enthalpy at 298.15 K (kcal/mol): -1792.20335454
Atomization free energy at 298.15 K (kcal/mol): -1650.6228914331