Molecule SMILES: CCC12OC(C1C)C2=O
Rotational constants A, B, C (GHz): 2.12924, 1.6366, 1.13687
Dipole moment mu (Debye): 2.8236
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1153.5944
Zero-point vibrational energy (Hartree): 0.156799
Internal energy at 0 K (Hartree): -422.982756
Internal energy at 298.15 K (Hartree): -422.973599
Enthalpy at 298.15 K (Hartree): -422.972655
Free energy at 298.15 K (Hartree): -423.016734
Heat capacity at 298.15 K (cal/mol K): 33.821
Atomization energy at 0 K (kcal/mol): -1834.4999711761
Atomization energy at 298.15 K (kcal/mol): -1845.640765962
Atomization enthalpy at 298.15 K (kcal/mol): -1856.30967398
Atomization free energy at 298.15 K (kcal/mol): -1706.310550129