Molecule SMILES: COCC(C)OC=NC
Rotational constants A, B, C (GHz): 3.05762, 0.76444, 0.67291
Dipole moment mu (Debye): 2.3685
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 1769.6966
Zero-point vibrational energy (Hartree): 0.190581
Internal energy at 0 K (Hartree): -441.470385
Internal energy at 298.15 K (Hartree): -441.459109
Enthalpy at 298.15 K (Hartree): -441.458165
Free energy at 298.15 K (Hartree): -441.507958
Heat capacity at 298.15 K (cal/mol K): 38.719
Atomization energy at 0 K (kcal/mol): -1991.2021461651
Atomization energy at 298.15 K (kcal/mol): -2003.6782801031
Atomization enthalpy at 298.15 K (kcal/mol): -2016.126176136
Atomization free energy at 298.15 K (kcal/mol): -1844.904070396