Molecule SMILES: CC12CCC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.0061, 1.88599, 1.59488
Dipole moment mu (Debye): 1.2639
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1017.7592
Zero-point vibrational energy (Hartree): 0.182318
Internal energy at 0 K (Hartree): -387.097924
Internal energy at 298.15 K (Hartree): -387.089258
Enthalpy at 298.15 K (Hartree): -387.088314
Free energy at 298.15 K (Hartree): -387.130613
Heat capacity at 298.15 K (cal/mol K): 34.544
Atomization energy at 0 K (kcal/mol): -2043.102160537
Atomization energy at 298.15 K (kcal/mol): -2056.328795239
Atomization enthalpy at 298.15 K (kcal/mol): -2068.183695267
Atomization free energy at 298.15 K (kcal/mol): -1900.988942289