Molecule SMILES: C1CC(C1)C(=O)NC=O
Rotational constants A, B, C (GHz): 4.83209, 0.83197, 0.77665
Dipole moment mu (Debye): 5.564
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1480.3259
Zero-point vibrational energy (Hartree): 0.147495
Internal energy at 0 K (Hartree): -439.124558
Internal energy at 298.15 K (Hartree): -439.115543
Enthalpy at 298.15 K (Hartree): -439.114599
Free energy at 298.15 K (Hartree): -439.16013
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1774.87783105
Atomization energy at 298.15 K (kcal/mol): -1785.218551861
Atomization enthalpy at 298.15 K (kcal/mol): -1795.294463874
Atomization free energy at 298.15 K (kcal/mol): -1654.066033316