Molecule SMILES: OCC(O)C1CC1C=O
Rotational constants A, B, C (GHz): 3.13694, 0.9009, 0.75398
Dipole moment mu (Debye): 3.1285
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1485.1076
Zero-point vibrational energy (Hartree): 0.157263
Internal energy at 0 K (Hartree): -460.149242
Internal energy at 298.15 K (Hartree): -460.139544
Enthalpy at 298.15 K (Hartree): -460.1386
Free energy at 298.15 K (Hartree): -460.184487
Heat capacity at 298.15 K (cal/mol K): 35.163
Atomization energy at 0 K (kcal/mol): -1802.2955817871
Atomization energy at 298.15 K (kcal/mol): -1813.096266695
Atomization enthalpy at 298.15 K (kcal/mol): -1823.765174713
Atomization free energy at 298.15 K (kcal/mol): -1674.645190971