Molecule SMILES: OC1CNC2=CON=C12
Rotational constants A, B, C (GHz): 3.12449, 1.61423, 1.17691
Dipole moment mu (Debye): 2.3359
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 997.5646
Zero-point vibrational energy (Hartree): 0.114873
Internal energy at 0 K (Hartree): -453.915466
Internal energy at 298.15 K (Hartree): -453.908295
Enthalpy at 298.15 K (Hartree): -453.907351
Free energy at 298.15 K (Hartree): -453.947308
Heat capacity at 298.15 K (cal/mol K): 27.465
Atomization energy at 0 K (kcal/mol): -1495.409167792
Atomization energy at 298.15 K (kcal/mol): -1504.2407294581
Atomization enthalpy at 298.15 K (kcal/mol): -1512.537653456
Atomization free energy at 298.15 K (kcal/mol): -1392.0050972271