Molecule SMILES: CN=C1OCCC2CC12
Rotational constants A, B, C (GHz): 3.06551, 1.35378, 1.03177
Dipole moment mu (Debye): 2.7217
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1207.0543
Zero-point vibrational energy (Hartree): 0.172448
Internal energy at 0 K (Hartree): -403.151466
Internal energy at 298.15 K (Hartree): -403.143
Enthalpy at 298.15 K (Hartree): -403.142056
Free energy at 298.15 K (Hartree): -403.184894
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1928.0960760711
Atomization energy at 298.15 K (kcal/mol): -1940.55903232
Atomization enthalpy at 298.15 K (kcal/mol): -1951.820936343
Atomization free energy at 298.15 K (kcal/mol): -1792.823960941