Molecule SMILES: OC1C=CC2C3CC3C12
Rotational constants A, B, C (GHz): 2.62516, 1.89785, 1.45479
Dipole moment mu (Debye): 1.185
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 956.3961
Zero-point vibrational energy (Hartree): 0.161282
Internal energy at 0 K (Hartree): -385.857375
Internal energy at 298.15 K (Hartree): -385.85008
Enthalpy at 298.15 K (Hartree): -385.849136
Free energy at 298.15 K (Hartree): -385.888749
Heat capacity at 298.15 K (cal/mol K): 29.945
Atomization energy at 0 K (kcal/mol): -1892.49811801
Atomization energy at 298.15 K (kcal/mol): -1904.8079620631
Atomization enthalpy at 298.15 K (kcal/mol): -1915.476870081
Atomization free energy at 298.15 K (kcal/mol): -1762.930687199