Molecule SMILES: OC1CCC(=O)C1O
Rotational constants A, B, C (GHz): 3.34529, 1.8789, 1.36456
Dipole moment mu (Debye): 0.6887
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 890.2612
Zero-point vibrational energy (Hartree): 0.130313
Internal energy at 0 K (Hartree): -420.899661
Internal energy at 298.15 K (Hartree): -420.891892
Enthalpy at 298.15 K (Hartree): -420.890948
Free energy at 298.15 K (Hartree): -420.932127
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1549.87192892
Atomization energy at 298.15 K (kcal/mol): -1559.216792948
Atomization enthalpy at 298.15 K (kcal/mol): -1568.10734046
Atomization free energy at 298.15 K (kcal/mol): -1442.97577077