Molecule SMILES: COC(C=O)C1CC1C
Rotational constants A, B, C (GHz): 2.18053, 1.21854, 0.90321
Dipole moment mu (Debye): 1.9776
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2098
Electronic spatial extent r2 (Bohr^2): 1368.9688
Zero-point vibrational energy (Hartree): 0.179365
Internal energy at 0 K (Hartree): -424.208322
Internal energy at 298.15 K (Hartree): -424.197912
Enthalpy at 298.15 K (Hartree): -424.196968
Free energy at 298.15 K (Hartree): -424.244609
Heat capacity at 298.15 K (cal/mol K): 36.734
Atomization energy at 0 K (kcal/mol): -1975.7020463561
Atomization energy at 298.15 K (kcal/mol): -1987.833677853
Atomization enthalpy at 298.15 K (kcal/mol): -1999.688577881
Atomization free energy at 298.15 K (kcal/mol): -1835.590581818