Molecule SMILES: COC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.68829, 1.64988, 1.30527
Dipole moment mu (Debye): 3.5891
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 949.8375
Zero-point vibrational energy (Hartree): 0.130808
Internal energy at 0 K (Hartree): -420.925176
Internal energy at 298.15 K (Hartree): -420.917568
Enthalpy at 298.15 K (Hartree): -420.916624
Free energy at 298.15 K (Hartree): -420.957586
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1565.8828210551
Atomization energy at 298.15 K (kcal/mol): -1575.328714032
Atomization enthalpy at 298.15 K (kcal/mol): -1584.219261544
Atomization free energy at 298.15 K (kcal/mol): -1458.9515224011