Molecule SMILES: OC1C2C=CC3CC2C13
Rotational constants A, B, C (GHz): 2.84603, 1.86097, 1.65401
Dipole moment mu (Debye): 1.6502
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 906.7242
Zero-point vibrational energy (Hartree): 0.162574
Internal energy at 0 K (Hartree): -385.86022
Internal energy at 298.15 K (Hartree): -385.853659
Enthalpy at 298.15 K (Hartree): -385.852714
Free energy at 298.15 K (Hartree): -385.890618
Heat capacity at 298.15 K (cal/mol K): 28.61
Atomization energy at 0 K (kcal/mol): -1894.2833811151
Atomization energy at 298.15 K (kcal/mol): -1907.053816774
Atomization enthalpy at 298.15 K (kcal/mol): -1917.722097283
Atomization free energy at 298.15 K (kcal/mol): -1764.1035015201