Molecule SMILES: CC1C2C3N2C1C31CO1
Rotational constants A, B, C (GHz): 2.76555, 1.81759, 1.36463
Dipole moment mu (Debye): 0.1547
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 979.0284
Zero-point vibrational energy (Hartree): 0.148256
Internal energy at 0 K (Hartree): -401.865867
Internal energy at 298.15 K (Hartree): -401.858551
Enthalpy at 298.15 K (Hartree): -401.857606
Free energy at 298.15 K (Hartree): -401.897338
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1749.222753094
Atomization energy at 298.15 K (kcal/mol): -1760.630239205
Atomization enthalpy at 298.15 K (kcal/mol): -1770.705523709
Atomization free energy at 298.15 K (kcal/mol): -1626.093564623