Molecule SMILES: CC12C3NC3C1OC2=O
Rotational constants A, B, C (GHz): 2.48373, 1.8684, 1.53063
Dipole moment mu (Debye): 5.5632
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 924.1387
Zero-point vibrational energy (Hartree): 0.124405
Internal energy at 0 K (Hartree): -437.848596
Internal energy at 298.15 K (Hartree): -437.841253
Enthalpy at 298.15 K (Hartree): -437.840309
Free energy at 298.15 K (Hartree): -437.88017
Heat capacity at 298.15 K (cal/mol K): 28.555
Atomization energy at 0 K (kcal/mol): -1602.051812306
Atomization energy at 298.15 K (kcal/mol): -1611.664622677
Atomization enthalpy at 298.15 K (kcal/mol): -1620.55454268
Atomization free energy at 298.15 K (kcal/mol): -1492.1021953621