Molecule SMILES: CC1=NNN=C1C1CO1
Rotational constants A, B, C (GHz): 3.156, 1.39777, 1.04185
Dipole moment mu (Debye): 1.4542
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1112.5976
Zero-point vibrational energy (Hartree): 0.1256
Internal energy at 0 K (Hartree): -434.053469
Internal energy at 298.15 K (Hartree): -434.045426
Enthalpy at 298.15 K (Hartree): -434.044482
Free energy at 298.15 K (Hartree): -434.086767
Heat capacity at 298.15 K (cal/mol K): 28.939
Atomization energy at 0 K (kcal/mol): -1569.736353824
Atomization energy at 298.15 K (kcal/mol): -1578.909280386
Atomization enthalpy at 298.15 K (kcal/mol): -1587.799200389
Atomization free energy at 298.15 K (kcal/mol): -1460.50837223