Molecule SMILES: C1CC1(CC=O)NC=O
Rotational constants A, B, C (GHz): 2.23957, 1.20466, 0.93545
Dipole moment mu (Debye): 3.485
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1282.8753
Zero-point vibrational energy (Hartree): 0.145398
Internal energy at 0 K (Hartree): -439.102359
Internal energy at 298.15 K (Hartree): -439.092862
Enthalpy at 298.15 K (Hartree): -439.091917
Free energy at 298.15 K (Hartree): -439.13796
Heat capacity at 298.15 K (cal/mol K): 33.553
Atomization energy at 0 K (kcal/mol): -1760.9477587591
Atomization energy at 298.15 K (kcal/mol): -1770.9860202321
Atomization enthalpy at 298.15 K (kcal/mol): -1781.061304736
Atomization free energy at 298.15 K (kcal/mol): -1640.1541587861