Molecule SMILES: OC12CN3CC1C2(O)C3
Rotational constants A, B, C (GHz): 2.49171, 1.9438, 1.52503
Dipole moment mu (Debye): 2.1619
Isotropic polarizability alpha (Bohr^3): 69.57
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 925.7866
Zero-point vibrational energy (Hartree): 0.149558
Internal energy at 0 K (Hartree): -439.05255
Internal energy at 298.15 K (Hartree): -439.045185
Enthalpy at 298.15 K (Hartree): -439.04424
Free energy at 298.15 K (Hartree): -439.083692
Heat capacity at 298.15 K (cal/mol K): 30.407
Atomization energy at 0 K (kcal/mol): -1729.692162978
Atomization energy at 298.15 K (kcal/mol): -1741.0682736391
Atomization enthalpy at 298.15 K (kcal/mol): -1751.143558143
Atomization free energy at 298.15 K (kcal/mol): -1606.100500374