Molecule SMILES: O=C1CCC2CC=CN12
Rotational constants A, B, C (GHz): 2.88446, 1.70502, 1.13504
Dipole moment mu (Debye): 3.743
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1057.3421
Zero-point vibrational energy (Hartree): 0.150835
Internal energy at 0 K (Hartree): -402.008434
Internal energy at 298.15 K (Hartree): -402.001197
Enthalpy at 298.15 K (Hartree): -402.000253
Free energy at 298.15 K (Hartree): -402.040245
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1838.6848286971
Atomization energy at 298.15 K (kcal/mol): -1850.1418880191
Atomization enthalpy at 298.15 K (kcal/mol): -1860.217800032
Atomization free energy at 298.15 K (kcal/mol): -1715.7689932861