Molecule SMILES: CN=C1OCC11CC1C
Rotational constants A, B, C (GHz): 2.42818, 1.34971, 1.01304
Dipole moment mu (Debye): 2.0735
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1263.4157
Zero-point vibrational energy (Hartree): 0.169866
Internal energy at 0 K (Hartree): -403.134581
Internal energy at 298.15 K (Hartree): -403.125103
Enthalpy at 298.15 K (Hartree): -403.124159
Free energy at 298.15 K (Hartree): -403.169155
Heat capacity at 298.15 K (cal/mol K): 34.294
Atomization energy at 0 K (kcal/mol): -1917.500586606
Atomization energy at 298.15 K (kcal/mol): -1929.328503747
Atomization enthalpy at 298.15 K (kcal/mol): -1940.59040777
Atomization free energy at 298.15 K (kcal/mol): -1782.94759679