Molecule SMILES: OC1C2CN(C2)CC1=O
Rotational constants A, B, C (GHz): 2.65017, 1.77824, 1.30691
Dipole moment mu (Debye): 1.8307
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 986.3666
Zero-point vibrational energy (Hartree): 0.149399
Internal energy at 0 K (Hartree): -439.069862
Internal energy at 298.15 K (Hartree): -439.062538
Enthalpy at 298.15 K (Hartree): -439.061594
Free energy at 298.15 K (Hartree): -439.101599
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1740.555598786
Atomization energy at 298.15 K (kcal/mol): -1751.957437316
Atomization enthalpy at 298.15 K (kcal/mol): -1762.033349329
Atomization free energy at 298.15 K (kcal/mol): -1617.337304037