Molecule SMILES: OC1C2C3NC3C12O
Rotational constants A, B, C (GHz): 2.85492, 2.48043, 1.76749
Dipole moment mu (Debye): 2.6696
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 768.9333
Zero-point vibrational energy (Hartree): 0.118588
Internal energy at 0 K (Hartree): -399.693901
Internal energy at 298.15 K (Hartree): -399.687171
Enthalpy at 298.15 K (Hartree): -399.686227
Free energy at 298.15 K (Hartree): -399.724294
Heat capacity at 298.15 K (cal/mol K): 27.191
Atomization energy at 0 K (kcal/mol): -1408.827358499
Atomization energy at 298.15 K (kcal/mol): -1417.935651634
Atomization enthalpy at 298.15 K (kcal/mol): -1426.233203141
Atomization free energy at 298.15 K (kcal/mol): -1307.263771831