Molecule SMILES: O=CC12CC3CC(C1)C23
Rotational constants A, B, C (GHz): 3.65684, 1.40839, 1.2161
Dipole moment mu (Debye): 2.8907
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1054.1939
Zero-point vibrational energy (Hartree): 0.160396
Internal energy at 0 K (Hartree): -385.862794
Internal energy at 298.15 K (Hartree): -385.855487
Enthalpy at 298.15 K (Hartree): -385.854543
Free energy at 298.15 K (Hartree): -385.894559
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1895.8985892811
Atomization energy at 298.15 K (kcal/mol): -1908.2009032261
Atomization enthalpy at 298.15 K (kcal/mol): -1918.869811244
Atomization free energy at 298.15 K (kcal/mol): -1766.576514489