Molecule SMILES: CC1C2C3N2C2C1C32O
Rotational constants A, B, C (GHz): 3.38702, 1.58399, 1.36791
Dipole moment mu (Debye): 2.8259
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 983.8135
Zero-point vibrational energy (Hartree): 0.148277
Internal energy at 0 K (Hartree): -401.884799
Internal energy at 298.15 K (Hartree): -401.877504
Enthalpy at 298.15 K (Hartree): -401.876559
Free energy at 298.15 K (Hartree): -401.916058
Heat capacity at 298.15 K (cal/mol K): 29.813
Atomization energy at 0 K (kcal/mol): -1761.102753482
Atomization energy at 298.15 K (kcal/mol): -1772.523417282
Atomization enthalpy at 298.15 K (kcal/mol): -1782.598701786
Atomization free energy at 298.15 K (kcal/mol): -1637.8405331031