Molecule SMILES: COCC1CCC1O
Rotational constants A, B, C (GHz): 3.6746, 1.19612, 1.00631
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 1219.2769
Zero-point vibrational energy (Hartree): 0.176241
Internal energy at 0 K (Hartree): -386.112585
Internal energy at 298.15 K (Hartree): -386.103612
Enthalpy at 298.15 K (Hartree): -386.102668
Free energy at 298.15 K (Hartree): -386.146482
Heat capacity at 298.15 K (cal/mol K): 32.479
Atomization energy at 0 K (kcal/mol): -1819.4742681711
Atomization energy at 298.15 K (kcal/mol): -1831.6184498481
Atomization enthalpy at 298.15 K (kcal/mol): -1842.88098138
Atomization free energy at 298.15 K (kcal/mol): -1686.9901755281