Molecule SMILES: CC1C2C3C=CC1(C)C23
Rotational constants A, B, C (GHz): 2.11712, 1.95109, 1.65362
Dipole moment mu (Debye): 0.3834
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 996.5155
Zero-point vibrational energy (Hartree): 0.183088
Internal energy at 0 K (Hartree): -349.935839
Internal energy at 298.15 K (Hartree): -349.927856
Enthalpy at 298.15 K (Hartree): -349.926911
Free energy at 298.15 K (Hartree): -349.967552
Heat capacity at 298.15 K (cal/mol K): 32.916
Atomization energy at 0 K (kcal/mol): -2078.068217035
Atomization energy at 298.15 K (kcal/mol): -2091.7240678931
Atomization enthalpy at 298.15 K (kcal/mol): -2103.578340412
Atomization free energy at 298.15 K (kcal/mol): -1935.5985736751