Molecule SMILES: c1c(non1)C2CC2
Rotational constants A, B, C (GHz): 6.16221, 1.40434, 1.25732
Dipole moment mu (Debye): 4.1018
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 938.8766
Zero-point vibrational energy (Hartree): 0.108292
Internal energy at 0 K (Hartree): -378.669807
Internal energy at 298.15 K (Hartree): -378.663344
Enthalpy at 298.15 K (Hartree): -378.6624
Free energy at 298.15 K (Hartree): -378.701012
Heat capacity at 298.15 K (cal/mol K): 23.892
Atomization energy at 0 K (kcal/mol): -1381.779838072
Atomization energy at 298.15 K (kcal/mol): -1390.167123366
Atomization enthalpy at 298.15 K (kcal/mol): -1397.871678868
Atomization free energy at 298.15 K (kcal/mol): -1287.359186351