Molecule SMILES: OCC(CC=O)C1CC1
Rotational constants A, B, C (GHz): 2.58089, 1.034, 0.80502
Dipole moment mu (Debye): 4.0692
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1453.6589
Zero-point vibrational energy (Hartree): 0.180846
Internal energy at 0 K (Hartree): -424.21941
Internal energy at 298.15 K (Hartree): -424.209645
Enthalpy at 298.15 K (Hartree): -424.208701
Free energy at 298.15 K (Hartree): -424.25473
Heat capacity at 298.15 K (cal/mol K): 35.641
Atomization energy at 0 K (kcal/mol): -1982.659866148
Atomization energy at 298.15 K (kcal/mol): -1995.19624095
Atomization enthalpy at 298.15 K (kcal/mol): -2007.051140978
Atomization free energy at 298.15 K (kcal/mol): -1841.9416004071