Molecule SMILES: OC1C2CCOC2C1=O
Rotational constants A, B, C (GHz): 2.49835, 1.73652, 1.35877
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 977.1399
Zero-point vibrational energy (Hartree): 0.136534
Internal energy at 0 K (Hartree): -458.961211
Internal energy at 298.15 K (Hartree): -458.953354
Enthalpy at 298.15 K (Hartree): -458.95241
Free energy at 298.15 K (Hartree): -458.993917
Heat capacity at 298.15 K (cal/mol K): 29.512
Atomization energy at 0 K (kcal/mol): -1684.6470569221
Atomization energy at 298.15 K (kcal/mol): -1694.825880411
Atomization enthalpy at 298.15 K (kcal/mol): -1704.308796419
Atomization free energy at 298.15 K (kcal/mol): -1568.7743825271