Molecule SMILES: CC12CCC=C1C1CN21
Rotational constants A, B, C (GHz): 3.00291, 1.69598, 1.34247
Dipole moment mu (Debye): 0.8918
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1019.5068
Zero-point vibrational energy (Hartree): 0.172398
Internal energy at 0 K (Hartree): -365.956676
Internal energy at 298.15 K (Hartree): -365.949065
Enthalpy at 298.15 K (Hartree): -365.948121
Free energy at 298.15 K (Hartree): -365.988126
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1942.5394507241
Atomization energy at 298.15 K (kcal/mol): -1955.5395546771
Atomization enthalpy at 298.15 K (kcal/mol): -1966.8014587
Atomization free energy at 298.15 K (kcal/mol): -1806.2821464641