Molecule SMILES: C1CN=COCCOC1
Rotational constants A, B, C (GHz): 2.02685, 1.86788, 1.1455
Dipole moment mu (Debye): 1.1748
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1105.6592
Zero-point vibrational energy (Hartree): 0.172587
Internal energy at 0 K (Hartree): -440.263918
Internal energy at 298.15 K (Hartree): -440.255617
Enthalpy at 298.15 K (Hartree): -440.254673
Free energy at 298.15 K (Hartree): -440.296718
Heat capacity at 298.15 K (cal/mol K): 31.858
Atomization energy at 0 K (kcal/mol): -1861.9848653761
Atomization energy at 298.15 K (kcal/mol): -1874.550733101
Atomization enthalpy at 298.15 K (kcal/mol): -1885.812637124
Atomization free energy at 298.15 K (kcal/mol): -1726.062650922