Molecule SMILES: OCC1CC(CC=O)C1
Rotational constants A, B, C (GHz): 4.99049, 0.64176, 0.61012
Dipole moment mu (Debye): 2.1987
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1816.6935
Zero-point vibrational energy (Hartree): 0.180682
Internal energy at 0 K (Hartree): -424.220103
Internal energy at 298.15 K (Hartree): -424.210116
Enthalpy at 298.15 K (Hartree): -424.209172
Free energy at 298.15 K (Hartree): -424.256586
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1983.0947298851
Atomization energy at 298.15 K (kcal/mol): -1995.4917976891
Atomization enthalpy at 298.15 K (kcal/mol): -2007.346697717
Atomization free energy at 298.15 K (kcal/mol): -1843.1062571111