Molecule SMILES: O=C1CC=C2C=CCC12
Rotational constants A, B, C (GHz): 3.04329, 1.63693, 1.12048
Dipole moment mu (Debye): 2.4908
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1052.4397
Zero-point vibrational energy (Hartree): 0.137687
Internal energy at 0 K (Hartree): -384.731443
Internal energy at 298.15 K (Hartree): -384.724378
Enthalpy at 298.15 K (Hartree): -384.723433
Free energy at 298.15 K (Hartree): -384.763016
Heat capacity at 298.15 K (cal/mol K): 28.044
Atomization energy at 0 K (kcal/mol): -1813.8172745361
Atomization energy at 298.15 K (kcal/mol): -1824.494340171
Atomization enthalpy at 298.15 K (kcal/mol): -1833.97662867
Atomization free energy at 298.15 K (kcal/mol): -1697.7456797881