Molecule SMILES: CC1(CO)CCN1C=O
Rotational constants A, B, C (GHz): 2.08591, 1.42209, 1.0853
Dipole moment mu (Debye): 5.0064
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1206.7985
Zero-point vibrational energy (Hartree): 0.169479
Internal energy at 0 K (Hartree): -440.295827
Internal energy at 298.15 K (Hartree): -440.285915
Enthalpy at 298.15 K (Hartree): -440.284971
Free energy at 298.15 K (Hartree): -440.331134
Heat capacity at 298.15 K (cal/mol K): 35.459
Atomization energy at 0 K (kcal/mol): -1882.008050057
Atomization energy at 298.15 K (kcal/mol): -1893.563000783
Atomization enthalpy at 298.15 K (kcal/mol): -1904.824904806
Atomization free energy at 298.15 K (kcal/mol): -1747.6590006661