Molecule SMILES: C1C2CC3NC3C1O2
Rotational constants A, B, C (GHz): 3.61189, 2.44287, 2.06523
Dipole moment mu (Debye): 1.4272
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 726.3562
Zero-point vibrational energy (Hartree): 0.146148
Internal energy at 0 K (Hartree): -363.82248
Internal energy at 298.15 K (Hartree): -363.816749
Enthalpy at 298.15 K (Hartree): -363.815805
Free energy at 298.15 K (Hartree): -363.851914
Heat capacity at 298.15 K (cal/mol K): 24.316
Atomization energy at 0 K (kcal/mol): -1625.845071059
Atomization energy at 298.15 K (kcal/mol): -1637.3579786821
Atomization enthalpy at 298.15 K (kcal/mol): -1646.841522199
Atomization free energy at 298.15 K (kcal/mol): -1510.5647651601