Molecule SMILES: CC(C)(COC=NC)O
Rotational constants A, B, C (GHz): 4.1329, 0.64431, 0.63893
Dipole moment mu (Debye): 1.678
Isotropic polarizability alpha (Bohr^3): 84.23
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1886.8935
Zero-point vibrational energy (Hartree): 0.18949
Internal energy at 0 K (Hartree): -441.485619
Internal energy at 298.15 K (Hartree): -441.474069
Enthalpy at 298.15 K (Hartree): -441.473125
Free energy at 298.15 K (Hartree): -441.52342
Heat capacity at 298.15 K (cal/mol K): 40.574
Atomization energy at 0 K (kcal/mol): -2000.761618271
Atomization energy at 298.15 K (kcal/mol): -2013.065814743
Atomization enthalpy at 298.15 K (kcal/mol): -2025.513710776
Atomization free energy at 298.15 K (kcal/mol): -1854.606614554