Molecule SMILES: COCC1(O)CCC1C
Rotational constants A, B, C (GHz): 2.50348, 1.04466, 0.98536
Dipole moment mu (Debye): 2.0243
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1401.5225
Zero-point vibrational energy (Hartree): 0.203974
Internal energy at 0 K (Hartree): -425.411317
Internal energy at 298.15 K (Hartree): -425.40104
Enthalpy at 298.15 K (Hartree): -425.400096
Free energy at 298.15 K (Hartree): -425.446398
Heat capacity at 298.15 K (cal/mol K): 38.323
Atomization energy at 0 K (kcal/mol): -2102.7406158971
Atomization energy at 298.15 K (kcal/mol): -2116.732811579
Atomization enthalpy at 298.15 K (kcal/mol): -2129.773703617
Atomization free energy at 298.15 K (kcal/mol): -1948.501413733