Molecule SMILES: COCCC1CC(O)C1
Rotational constants A, B, C (GHz): 5.40917, 0.56045, 0.53911
Dipole moment mu (Debye): 1.6406
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 2095.5965
Zero-point vibrational energy (Hartree): 0.204213
Internal energy at 0 K (Hartree): -425.402712
Internal energy at 298.15 K (Hartree): -425.392258
Enthalpy at 298.15 K (Hartree): -425.391314
Free energy at 298.15 K (Hartree): -425.439206
Heat capacity at 298.15 K (cal/mol K): 37.544
Atomization energy at 0 K (kcal/mol): -2097.3409009521
Atomization energy at 298.15 K (kcal/mol): -2111.2220275411
Atomization enthalpy at 298.15 K (kcal/mol): -2124.262919579
Atomization free energy at 298.15 K (kcal/mol): -1943.9883690051