Molecule SMILES: CN=C1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.44747, 1.33769, 1.1488
Dipole moment mu (Debye): 3.0407
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1143.3635
Zero-point vibrational energy (Hartree): 0.172811
Internal energy at 0 K (Hartree): -403.152272
Internal energy at 298.15 K (Hartree): -403.144078
Enthalpy at 298.15 K (Hartree): -403.143134
Free energy at 298.15 K (Hartree): -403.18591
Heat capacity at 298.15 K (cal/mol K): 31
Atomization energy at 0 K (kcal/mol): -1928.601848325
Atomization energy at 298.15 K (kcal/mol): -1941.235487022
Atomization enthalpy at 298.15 K (kcal/mol): -1952.497391045
Atomization free energy at 298.15 K (kcal/mol): -1793.461510085