Molecule SMILES: OC12CC1CN(C2)C=O
Rotational constants A, B, C (GHz): 4.01691, 1.10364, 0.99353
Dipole moment mu (Debye): 3.9548
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1197.8865
Zero-point vibrational energy (Hartree): 0.148468
Internal energy at 0 K (Hartree): -439.102289
Internal energy at 298.15 K (Hartree): -439.094119
Enthalpy at 298.15 K (Hartree): -439.093175
Free energy at 298.15 K (Hartree): -439.135173
Heat capacity at 298.15 K (cal/mol K): 31.2
Atomization energy at 0 K (kcal/mol): -1760.903833129
Atomization energy at 298.15 K (kcal/mol): -1771.774799045
Atomization enthalpy at 298.15 K (kcal/mol): -1781.850711058
Atomization free energy at 298.15 K (kcal/mol): -1638.4052912031