Molecule SMILES: CC1(O)CCC1O
Rotational constants A, B, C (GHz): 3.23345, 2.60446, 2.10715
Dipole moment mu (Debye): 1.0048
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3266
Electronic spatial extent r2 (Bohr^2): 720.2405
Zero-point vibrational energy (Hartree): 0.146617
Internal energy at 0 K (Hartree): -346.844016
Internal energy at 298.15 K (Hartree): -346.836105
Enthalpy at 298.15 K (Hartree): -346.835161
Free energy at 298.15 K (Hartree): -346.875318
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1555.1354744121
Atomization energy at 298.15 K (kcal/mol): -1565.279784906
Atomization enthalpy at 298.15 K (kcal/mol): -1574.763955932
Atomization free energy at 298.15 K (kcal/mol): -1443.521076091