Molecule SMILES: O=CC12CC(C1)CC2
Rotational constants A, B, C (GHz): 4.2721, 1.66322, 1.53694
Dipole moment mu (Debye): 2.8361
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 886.1023
Zero-point vibrational energy (Hartree): 0.155638
Internal energy at 0 K (Hartree): -347.808066
Internal energy at 298.15 K (Hartree): -347.801195
Enthalpy at 298.15 K (Hartree): -347.800251
Free energy at 298.15 K (Hartree): -347.839246
Heat capacity at 298.15 K (cal/mol K): 26.895
Atomization energy at 0 K (kcal/mol): -1765.404327677
Atomization energy at 298.15 K (kcal/mol): -1777.091055293
Atomization enthalpy at 298.15 K (kcal/mol): -1787.167594815
Atomization free energy at 298.15 K (kcal/mol): -1644.8422785251