Molecule SMILES: C1OC2C1N1N=CC=C21
Rotational constants A, B, C (GHz): 4.18686, 1.57304, 1.34484
Dipole moment mu (Debye): 1.749
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 926.9352
Zero-point vibrational energy (Hartree): 0.115996
Internal energy at 0 K (Hartree): -416.756008
Internal energy at 298.15 K (Hartree): -416.749807
Enthalpy at 298.15 K (Hartree): -416.748862
Free energy at 298.15 K (Hartree): -416.786825
Heat capacity at 298.15 K (cal/mol K): 24.215
Atomization energy at 0 K (kcal/mol): -1532.023690433
Atomization energy at 298.15 K (kcal/mol): -1541.464563338
Atomization enthalpy at 298.15 K (kcal/mol): -1549.760859827
Atomization free energy at 298.15 K (kcal/mol): -1428.2324468151