Molecule SMILES: COC12CC1C(O)C2C
Rotational constants A, B, C (GHz): 2.8726, 1.27754, 1.05928
Dipole moment mu (Debye): 1.5389
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1217.8368
Zero-point vibrational energy (Hartree): 0.180597
Internal energy at 0 K (Hartree): -424.183306
Internal energy at 298.15 K (Hartree): -424.173598
Enthalpy at 298.15 K (Hartree): -424.172654
Free energy at 298.15 K (Hartree): -424.217602
Heat capacity at 298.15 K (cal/mol K): 36.257
Atomization energy at 0 K (kcal/mol): -1960.0042812121
Atomization energy at 298.15 K (kcal/mol): -1972.5764240271
Atomization enthalpy at 298.15 K (kcal/mol): -1984.431324055
Atomization free energy at 298.15 K (kcal/mol): -1818.643446255