Molecule SMILES: C1C2OC2C2=CNN=C12
Rotational constants A, B, C (GHz): 4.07257, 1.5733, 1.23051
Dipole moment mu (Debye): 2.4907
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 956.8363
Zero-point vibrational energy (Hartree): 0.116466
Internal energy at 0 K (Hartree): -416.808031
Internal energy at 298.15 K (Hartree): -416.801815
Enthalpy at 298.15 K (Hartree): -416.800871
Free energy at 298.15 K (Hartree): -416.838492
Heat capacity at 298.15 K (cal/mol K): 25.21
Atomization energy at 0 K (kcal/mol): -1564.6685911401
Atomization energy at 298.15 K (kcal/mol): -1574.1000514101
Atomization enthalpy at 298.15 K (kcal/mol): -1582.396975408
Atomization free energy at 298.15 K (kcal/mol): -1460.6539543181