Molecule SMILES: CC(C)N=COC
Rotational constants A, B, C (GHz): 6.76899, 1.13746, 1.04786
Dipole moment mu (Debye): 2.7971
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1172.7453
Zero-point vibrational energy (Hartree): 0.15739
Internal energy at 0 K (Hartree): -326.978724
Internal energy at 298.15 K (Hartree): -326.969665
Enthalpy at 298.15 K (Hartree): -326.968721
Free energy at 298.15 K (Hartree): -327.012811
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1627.395018289
Atomization energy at 298.15 K (kcal/mol): -1637.707501195
Atomization enthalpy at 298.15 K (kcal/mol): -1647.784668226
Atomization free energy at 298.15 K (kcal/mol): -1510.7906684