Molecule SMILES: CC(C)C(=NC)NC=O
Rotational constants A, B, C (GHz): 2.22721, 1.24523, 0.97605
Dipole moment mu (Debye): 1.7838
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1321.5603
Zero-point vibrational energy (Hartree): 0.180748
Internal energy at 0 K (Hartree): -420.440894
Internal energy at 298.15 K (Hartree): -420.430033
Enthalpy at 298.15 K (Hartree): -420.429089
Free energy at 298.15 K (Hartree): -420.478297
Heat capacity at 298.15 K (cal/mol K): 37.892
Atomization energy at 0 K (kcal/mol): -1960.767959665
Atomization energy at 298.15 K (kcal/mol): -1972.615957094
Atomization enthalpy at 298.15 K (kcal/mol): -1984.470857122
Atomization free energy at 298.15 K (kcal/mol): -1820.996605005