Molecule SMILES: CC1(O)CCC(CO)C1
Rotational constants A, B, C (GHz): 3.41324, 0.93256, 0.88931
Dipole moment mu (Debye): 2.0212
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1431.9836
Zero-point vibrational energy (Hartree): 0.205203
Internal energy at 0 K (Hartree): -425.442079
Internal energy at 298.15 K (Hartree): -425.432115
Enthalpy at 298.15 K (Hartree): -425.431171
Free energy at 298.15 K (Hartree): -425.476948
Heat capacity at 298.15 K (cal/mol K): 38.178
Atomization energy at 0 K (kcal/mol): -2122.044047755
Atomization energy at 298.15 K (kcal/mol): -2136.2326537541
Atomization enthalpy at 298.15 K (kcal/mol): -2149.273545792
Atomization free energy at 298.15 K (kcal/mol): -1967.6718136831