Molecule SMILES: OC12CC3NC1C2C3=O
Rotational constants A, B, C (GHz): 2.97049, 1.64512, 1.47832
Dipole moment mu (Debye): 1.5523
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 920.9572
Zero-point vibrational energy (Hartree): 0.126648
Internal energy at 0 K (Hartree): -437.884027
Internal energy at 298.15 K (Hartree): -437.877286
Enthalpy at 298.15 K (Hartree): -437.876342
Free energy at 298.15 K (Hartree): -437.914882
Heat capacity at 298.15 K (cal/mol K): 27.744
Atomization energy at 0 K (kcal/mol): -1624.285083685
Atomization energy at 298.15 K (kcal/mol): -1634.275654474
Atomization enthalpy at 298.15 K (kcal/mol): -1643.165574477
Atomization free energy at 298.15 K (kcal/mol): -1513.88428777