Molecule SMILES: CCN=C1OC2CCC12
Rotational constants A, B, C (GHz): 3.93542, 0.95327, 0.91216
Dipole moment mu (Debye): 2.2417
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1401.5339
Zero-point vibrational energy (Hartree): 0.171198
Internal energy at 0 K (Hartree): -403.133758
Internal energy at 298.15 K (Hartree): -403.125027
Enthalpy at 298.15 K (Hartree): -403.124083
Free energy at 298.15 K (Hartree): -403.168461
Heat capacity at 298.15 K (cal/mol K): 32.197
Atomization energy at 0 K (kcal/mol): -1916.984146699
Atomization energy at 298.15 K (kcal/mol): -1929.280813063
Atomization enthalpy at 298.15 K (kcal/mol): -1940.542717086
Atomization free energy at 298.15 K (kcal/mol): -1782.512105544