Molecule SMILES: O=CN1C=CCC2CC12
Rotational constants A, B, C (GHz): 3.24079, 1.36372, 1.04188
Dipole moment mu (Debye): 3.8546
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1142.2138
Zero-point vibrational energy (Hartree): 0.150034
Internal energy at 0 K (Hartree): -401.976067
Internal energy at 298.15 K (Hartree): -401.968504
Enthalpy at 298.15 K (Hartree): -401.96756
Free energy at 298.15 K (Hartree): -402.008256
Heat capacity at 298.15 K (cal/mol K): 29.45
Atomization energy at 0 K (kcal/mol): -1818.374244894
Atomization energy at 298.15 K (kcal/mol): -1829.6267362821
Atomization enthalpy at 298.15 K (kcal/mol): -1839.702648295
Atomization free energy at 298.15 K (kcal/mol): -1695.695607885