Molecule SMILES: CN1N=CC(=N1)C1CO1
Rotational constants A, B, C (GHz): 4.29348, 1.07026, 0.91326
Dipole moment mu (Debye): 1.8739
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1259.936
Zero-point vibrational energy (Hartree): 0.125449
Internal energy at 0 K (Hartree): -434.046196
Internal energy at 298.15 K (Hartree): -434.038055
Enthalpy at 298.15 K (Hartree): -434.03711
Free energy at 298.15 K (Hartree): -434.080703
Heat capacity at 298.15 K (cal/mol K): 28.288
Atomization energy at 0 K (kcal/mol): -1565.172480867
Atomization energy at 298.15 K (kcal/mol): -1574.283911547
Atomization enthalpy at 298.15 K (kcal/mol): -1583.173204041
Atomization free energy at 298.15 K (kcal/mol): -1456.703157654