Molecule SMILES: CN=C1OC2COC12C
Rotational constants A, B, C (GHz): 2.8983, 1.36611, 1.13559
Dipole moment mu (Debye): 2.3825
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1148.7591
Zero-point vibrational energy (Hartree): 0.146067
Internal energy at 0 K (Hartree): -439.056505
Internal energy at 298.15 K (Hartree): -439.047628
Enthalpy at 298.15 K (Hartree): -439.046683
Free energy at 298.15 K (Hartree): -439.090365
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1732.1739610731
Atomization energy at 298.15 K (kcal/mol): -1742.601278126
Atomization enthalpy at 298.15 K (kcal/mol): -1752.67656263
Atomization free energy at 298.15 K (kcal/mol): -1610.287867931