Molecule SMILES: CC1C2OC2C(O)C1C
Rotational constants A, B, C (GHz): 2.07961, 1.86271, 1.30172
Dipole moment mu (Debye): 2.3653
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 1073.2484
Zero-point vibrational energy (Hartree): 0.182919
Internal energy at 0 K (Hartree): -424.219824
Internal energy at 298.15 K (Hartree): -424.21109
Enthalpy at 298.15 K (Hartree): -424.210146
Free energy at 298.15 K (Hartree): -424.252946
Heat capacity at 298.15 K (cal/mol K): 34.291
Atomization energy at 0 K (kcal/mol): -1982.9196548741
Atomization energy at 298.15 K (kcal/mol): -1996.102991455
Atomization enthalpy at 298.15 K (kcal/mol): -2007.957891483
Atomization free energy at 298.15 K (kcal/mol): -1840.822124351