Molecule SMILES: C1C2N1CC1=NON=C21
Rotational constants A, B, C (GHz): 4.1445, 1.60015, 1.26117
Dipole moment mu (Debye): 3.33
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 927.3575
Zero-point vibrational energy (Hartree): 0.103429
Internal energy at 0 K (Hartree): -432.790922
Internal energy at 298.15 K (Hartree): -432.784898
Enthalpy at 298.15 K (Hartree): -432.783954
Free energy at 298.15 K (Hartree): -432.821283
Heat capacity at 298.15 K (cal/mol K): 24.104
Atomization energy at 0 K (kcal/mol): -1405.328368315
Atomization energy at 298.15 K (kcal/mol): -1413.99113006
Atomization enthalpy at 298.15 K (kcal/mol): -1421.695058053
Atomization free energy at 298.15 K (kcal/mol): -1307.62835456