Molecule SMILES: COC(=O)C1CCOC1
Rotational constants A, B, C (GHz): 3.62492, 1.04124, 0.93091
Dipole moment mu (Debye): 2.0652
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1315.95
Zero-point vibrational energy (Hartree): 0.159779
Internal energy at 0 K (Hartree): -460.199393
Internal energy at 298.15 K (Hartree): -460.190322
Enthalpy at 298.15 K (Hartree): -460.189378
Free energy at 298.15 K (Hartree): -460.23483
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1833.7657856461
Atomization energy at 298.15 K (kcal/mol): -1844.959918697
Atomization enthalpy at 298.15 K (kcal/mol): -1855.628826715
Atomization free energy at 298.15 K (kcal/mol): -1706.235876558