Molecule SMILES: CCCC(=O)CC1CO1
Rotational constants A, B, C (GHz): 4.82108, 0.62283, 0.59903
Dipole moment mu (Debye): 3.0676
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1941.4465
Zero-point vibrational energy (Hartree): 0.179567
Internal energy at 0 K (Hartree): -424.228779
Internal energy at 298.15 K (Hartree): -424.218421
Enthalpy at 298.15 K (Hartree): -424.217477
Free energy at 298.15 K (Hartree): -424.266143
Heat capacity at 298.15 K (cal/mol K): 36.118
Atomization energy at 0 K (kcal/mol): -1988.538997969
Atomization energy at 298.15 K (kcal/mol): -2000.703259934
Atomization enthalpy at 298.15 K (kcal/mol): -2012.558159962
Atomization free energy at 298.15 K (kcal/mol): -1849.103360624