Molecule SMILES: CC(CO)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.15064, 1.21828, 1.05043
Dipole moment mu (Debye): 2.3719
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1263.0132
Zero-point vibrational energy (Hartree): 0.168882
Internal energy at 0 K (Hartree): -440.262884
Internal energy at 298.15 K (Hartree): -440.252829
Enthalpy at 298.15 K (Hartree): -440.251885
Free energy at 298.15 K (Hartree): -440.297813
Heat capacity at 298.15 K (cal/mol K): 36.469
Atomization energy at 0 K (kcal/mol): -1861.3360210701
Atomization energy at 298.15 K (kcal/mol): -1872.801238009
Atomization enthalpy at 298.15 K (kcal/mol): -1884.063142032
Atomization free energy at 298.15 K (kcal/mol): -1726.7497732771