Molecule SMILES: O=CN1C2CCC1C=C2
Rotational constants A, B, C (GHz): 3.00701, 1.48695, 1.44388
Dipole moment mu (Debye): 4.0568
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 991.1566
Zero-point vibrational energy (Hartree): 0.150456
Internal energy at 0 K (Hartree): -401.971625
Internal energy at 298.15 K (Hartree): -401.964496
Enthalpy at 298.15 K (Hartree): -401.963552
Free energy at 298.15 K (Hartree): -402.003489
Heat capacity at 298.15 K (cal/mol K): 28.291
Atomization energy at 0 K (kcal/mol): -1815.586849916
Atomization energy at 298.15 K (kcal/mol): -1827.1116802101
Atomization enthalpy at 298.15 K (kcal/mol): -1837.187592223
Atomization free energy at 298.15 K (kcal/mol): -1692.704272482