Molecule SMILES: CC(=O)COC(=NC)C
Rotational constants A, B, C (GHz): 3.72511, 0.76647, 0.6461
Dipole moment mu (Debye): 2.0992
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1756.008
Zero-point vibrational energy (Hartree): 0.165614
Internal energy at 0 K (Hartree): -440.3097
Internal energy at 298.15 K (Hartree): -440.298158
Enthalpy at 298.15 K (Hartree): -440.297214
Free energy at 298.15 K (Hartree): -440.350142
Heat capacity at 298.15 K (cal/mol K): 37.848
Atomization energy at 0 K (kcal/mol): -1890.7134824141
Atomization energy at 298.15 K (kcal/mol): -1901.24559347
Atomization enthalpy at 298.15 K (kcal/mol): -1912.507497493
Atomization free energy at 298.15 K (kcal/mol): -1759.586691738