Molecule SMILES: c1c2c(no1)CCC2
Rotational constants A, B, C (GHz): 4.69753, 2.00713, 1.4569
Dipole moment mu (Debye): 3.4809
Isotropic polarizability alpha (Bohr^3): 66.13
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 824.3653
Zero-point vibrational energy (Hartree): 0.122099
Internal energy at 0 K (Hartree): -362.667766
Internal energy at 298.15 K (Hartree): -362.661806
Enthalpy at 298.15 K (Hartree): -362.660862
Free energy at 298.15 K (Hartree): -362.697805
Heat capacity at 298.15 K (cal/mol K): 23.389
Atomization energy at 0 K (kcal/mol): -1529.103263547
Atomization energy at 298.15 K (kcal/mol): -1538.6953661211
Atomization enthalpy at 298.15 K (kcal/mol): -1546.992917628
Atomization free energy at 298.15 K (kcal/mol): -1427.5735623651