Molecule SMILES: CC1CC2(O)CC2C1O
Rotational constants A, B, C (GHz): 2.69154, 1.41385, 1.0876
Dipole moment mu (Debye): 1.3155
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1173.7026
Zero-point vibrational energy (Hartree): 0.18221
Internal energy at 0 K (Hartree): -424.21978
Internal energy at 298.15 K (Hartree): -424.210774
Enthalpy at 298.15 K (Hartree): -424.20983
Free energy at 298.15 K (Hartree): -424.252937
Heat capacity at 298.15 K (cal/mol K): 35.682
Atomization energy at 0 K (kcal/mol): -1982.8920444781
Atomization energy at 298.15 K (kcal/mol): -1995.9046986111
Atomization enthalpy at 298.15 K (kcal/mol): -2007.7595986391
Atomization free energy at 298.15 K (kcal/mol): -1840.81647677