Molecule SMILES: CC1C2C1C(O)CC2O
Rotational constants A, B, C (GHz): 2.05958, 1.57903, 1.18565
Dipole moment mu (Debye): 2.6014
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1154.3554
Zero-point vibrational energy (Hartree): 0.182435
Internal energy at 0 K (Hartree): -424.215324
Internal energy at 298.15 K (Hartree): -424.206065
Enthalpy at 298.15 K (Hartree): -424.205121
Free energy at 298.15 K (Hartree): -424.249231
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1980.0958643741
Atomization energy at 298.15 K (kcal/mol): -1992.9497587301
Atomization enthalpy at 298.15 K (kcal/mol): -2004.8046587581
Atomization free energy at 298.15 K (kcal/mol): -1838.4909284161