Molecule SMILES: CCC(C)(CO)NC=O
Rotational constants A, B, C (GHz): 2.3486, 1.17134, 1.00227
Dipole moment mu (Debye): 3.2486
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1316.8057
Zero-point vibrational energy (Hartree): 0.19225
Internal energy at 0 K (Hartree): -441.514008
Internal energy at 298.15 K (Hartree): -441.503108
Enthalpy at 298.15 K (Hartree): -441.502164
Free energy at 298.15 K (Hartree): -441.549777
Heat capacity at 298.15 K (cal/mol K): 39.711
Atomization energy at 0 K (kcal/mol): -2018.5759712721
Atomization energy at 298.15 K (kcal/mol): -2031.2880485941
Atomization enthalpy at 298.15 K (kcal/mol): -2043.735944627
Atomization free energy at 298.15 K (kcal/mol): -1871.1458692671