Molecule SMILES: COCC(=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.65208, 1.20271, 0.89723
Dipole moment mu (Debye): 3.3973
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1343.5106
Zero-point vibrational energy (Hartree): 0.168728
Internal energy at 0 K (Hartree): -440.262685
Internal energy at 298.15 K (Hartree): -440.252527
Enthalpy at 298.15 K (Hartree): -440.251583
Free energy at 298.15 K (Hartree): -440.298691
Heat capacity at 298.15 K (cal/mol K): 35.898
Atomization energy at 0 K (kcal/mol): -1861.211146779
Atomization energy at 298.15 K (kcal/mol): -1872.611730291
Atomization enthalpy at 298.15 K (kcal/mol): -1883.873634314
Atomization free energy at 298.15 K (kcal/mol): -1727.300726179