Molecule SMILES: O1C2C3C1C1N=CN3C21
Rotational constants A, B, C (GHz): 3.92004, 2.10244, 1.83021
Dipole moment mu (Debye): 1.1983
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 754.0956
Zero-point vibrational energy (Hartree): 0.116784
Internal energy at 0 K (Hartree): -416.743653
Internal energy at 298.15 K (Hartree): -416.738546
Enthalpy at 298.15 K (Hartree): -416.737602
Free energy at 298.15 K (Hartree): -416.772865
Heat capacity at 298.15 K (cal/mol K): 22.348
Atomization energy at 0 K (kcal/mol): -1524.270816738
Atomization energy at 298.15 K (kcal/mol): -1534.3981844891
Atomization enthalpy at 298.15 K (kcal/mol): -1542.695108487
Atomization free energy at 298.15 K (kcal/mol): -1419.4724211751