Molecule SMILES: OCC1=COC(=N)N=C1
Rotational constants A, B, C (GHz): 4.86578, 1.03542, 0.85832
Dipole moment mu (Debye): 5.8473
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1269.2144
Zero-point vibrational energy (Hartree): 0.113216
Internal energy at 0 K (Hartree): -453.95841
Internal energy at 298.15 K (Hartree): -453.950267
Enthalpy at 298.15 K (Hartree): -453.949323
Free energy at 298.15 K (Hartree): -453.992221
Heat capacity at 298.15 K (cal/mol K): 29.137
Atomization energy at 0 K (kcal/mol): -1522.3569142881
Atomization energy at 298.15 K (kcal/mol): -1530.578537206
Atomization enthalpy at 298.15 K (kcal/mol): -1538.8754612041
Atomization free energy at 298.15 K (kcal/mol): -1420.188408944