Molecule SMILES: C1C2OC22C=CC3C2N13
Rotational constants A, B, C (GHz): 2.80232, 2.31989, 1.67524
Dipole moment mu (Debye): 1.9421
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 822.3394
Zero-point vibrational energy (Hartree): 0.126042
Internal energy at 0 K (Hartree): -400.658927
Internal energy at 298.15 K (Hartree): -400.652838
Enthalpy at 298.15 K (Hartree): -400.651894
Free energy at 298.15 K (Hartree): -400.688952
Heat capacity at 298.15 K (cal/mol K): 25.892
Atomization energy at 0 K (kcal/mol): -1619.7086605481
Atomization energy at 298.15 K (kcal/mol): -1630.108994714
Atomization enthalpy at 298.15 K (kcal/mol): -1638.998914717
Atomization free energy at 298.15 K (kcal/mol): -1509.043055835