Molecule SMILES: C1C2OC1C1=C2NN=C1
Rotational constants A, B, C (GHz): 4.31694, 1.55492, 1.36564
Dipole moment mu (Debye): 2.5037
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 916.6598
Zero-point vibrational energy (Hartree): 0.117104
Internal energy at 0 K (Hartree): -416.755073
Internal energy at 298.15 K (Hartree): -416.74913
Enthalpy at 298.15 K (Hartree): -416.748186
Free energy at 298.15 K (Hartree): -416.785383
Heat capacity at 298.15 K (cal/mol K): 24.3
Atomization energy at 0 K (kcal/mol): -1531.4369695181
Atomization energy at 298.15 K (kcal/mol): -1541.0397397451
Atomization enthalpy at 298.15 K (kcal/mol): -1549.336663743
Atomization free energy at 298.15 K (kcal/mol): -1427.3275788371