Molecule SMILES: CCC(C=O)C1OC1C
Rotational constants A, B, C (GHz): 2.18467, 1.10083, 0.85653
Dipole moment mu (Debye): 1.2573
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1445.9319
Zero-point vibrational energy (Hartree): 0.178939
Internal energy at 0 K (Hartree): -424.221744
Internal energy at 298.15 K (Hartree): -424.21113
Enthalpy at 298.15 K (Hartree): -424.210185
Free energy at 298.15 K (Hartree): -424.258945
Heat capacity at 298.15 K (cal/mol K): 36.942
Atomization energy at 0 K (kcal/mol): -1984.1244721541
Atomization energy at 298.15 K (kcal/mol): -1996.1280918151
Atomization enthalpy at 298.15 K (kcal/mol): -2007.9823643341
Atomization free energy at 298.15 K (kcal/mol): -1844.586550842