Molecule SMILES: CN=C1OC2CCC12C
Rotational constants A, B, C (GHz): 2.75205, 1.35378, 1.12441
Dipole moment mu (Debye): 2.1372
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1193.4136
Zero-point vibrational energy (Hartree): 0.170183
Internal energy at 0 K (Hartree): -403.138288
Internal energy at 298.15 K (Hartree): -403.129131
Enthalpy at 298.15 K (Hartree): -403.128187
Free energy at 298.15 K (Hartree): -403.172419
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -1919.826762469
Atomization energy at 298.15 K (kcal/mol): -1931.856109999
Atomization enthalpy at 298.15 K (kcal/mol): -1943.118014022
Atomization free energy at 298.15 K (kcal/mol): -1784.995786166