Molecule SMILES: CC12CC1C=CCO2
Rotational constants A, B, C (GHz): 3.51888, 2.11448, 1.64189
Dipole moment mu (Debye): 0.9245
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 848.1193
Zero-point vibrational energy (Hartree): 0.154468
Internal energy at 0 K (Hartree): -347.796356
Internal energy at 298.15 K (Hartree): -347.789167
Enthalpy at 298.15 K (Hartree): -347.788222
Free energy at 298.15 K (Hartree): -347.82721
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1758.0561972871
Atomization energy at 298.15 K (kcal/mol): -1769.5433770411
Atomization enthalpy at 298.15 K (kcal/mol): -1779.619289054
Atomization free energy at 298.15 K (kcal/mol): -1637.289580201