Molecule SMILES: CCC1OC(=O)C1CO
Rotational constants A, B, C (GHz): 2.68379, 1.11952, 0.86306
Dipole moment mu (Debye): 3.791
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1364.2432
Zero-point vibrational energy (Hartree): 0.158532
Internal energy at 0 K (Hartree): -460.191663
Internal energy at 298.15 K (Hartree): -460.182269
Enthalpy at 298.15 K (Hartree): -460.181325
Free energy at 298.15 K (Hartree): -460.226397
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1828.9151410761
Atomization energy at 298.15 K (kcal/mol): -1839.9065887201
Atomization enthalpy at 298.15 K (kcal/mol): -1850.5754967381
Atomization free energy at 298.15 K (kcal/mol): -1700.9440931611