Molecule SMILES: CCCC1CC(C)C=C1
Rotational constants A, B, C (GHz): 4.39904, 0.70759, 0.65883
Dipole moment mu (Debye): 0.1831
Isotropic polarizability alpha (Bohr^3): 96.02
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1855.1007
Zero-point vibrational energy (Hartree): 0.229064
Internal energy at 0 K (Hartree): -352.383063
Internal energy at 298.15 K (Hartree): -352.372918
Enthalpy at 298.15 K (Hartree): -352.371974
Free energy at 298.15 K (Hartree): -352.41861
Heat capacity at 298.15 K (cal/mol K): 38.103
Atomization energy at 0 K (kcal/mol): -2358.020062223
Atomization energy at 298.15 K (kcal/mol): -2373.8734495991
Atomization enthalpy at 298.15 K (kcal/mol): -2388.100333647
Atomization free energy at 298.15 K (kcal/mol): -2191.2143648251