Molecule SMILES: OC12CC3CC(=CC1)C23
Rotational constants A, B, C (GHz): 2.91282, 1.89442, 1.44014
Dipole moment mu (Debye): 1.5455
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 944.2097
Zero-point vibrational energy (Hartree): 0.160451
Internal energy at 0 K (Hartree): -385.839191
Internal energy at 298.15 K (Hartree): -385.83209
Enthalpy at 298.15 K (Hartree): -385.831146
Free energy at 298.15 K (Hartree): -385.869987
Heat capacity at 298.15 K (cal/mol K): 30.154
Atomization energy at 0 K (kcal/mol): -1881.0874943541
Atomization energy at 298.15 K (kcal/mol): -1893.519075153
Atomization enthalpy at 298.15 K (kcal/mol): -1904.187983171
Atomization free energy at 298.15 K (kcal/mol): -1751.157363341