Molecule SMILES: CC(O)CC1CCCO1
Rotational constants A, B, C (GHz): 3.72345, 0.80503, 0.7787
Dipole moment mu (Debye): 2.0473
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1612.6586
Zero-point vibrational energy (Hartree): 0.205538
Internal energy at 0 K (Hartree): -425.439679
Internal energy at 298.15 K (Hartree): -425.429598
Enthalpy at 298.15 K (Hartree): -425.428654
Free energy at 298.15 K (Hartree): -425.475868
Heat capacity at 298.15 K (cal/mol K): 36.721
Atomization energy at 0 K (kcal/mol): -2120.5380261551
Atomization energy at 298.15 K (kcal/mol): -2134.6532136011
Atomization enthalpy at 298.15 K (kcal/mol): -2147.694105639
Atomization free energy at 298.15 K (kcal/mol): -1966.9941039631