Molecule SMILES: C1CC2=CCOC2=NC1
Rotational constants A, B, C (GHz): 3.38949, 1.54376, 1.10827
Dipole moment mu (Debye): 3.7714
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1085.0835
Zero-point vibrational energy (Hartree): 0.151216
Internal energy at 0 K (Hartree): -401.989387
Internal energy at 298.15 K (Hartree): -401.982354
Enthalpy at 298.15 K (Hartree): -401.981409
Free energy at 298.15 K (Hartree): -402.020708
Heat capacity at 298.15 K (cal/mol K): 28.032
Atomization energy at 0 K (kcal/mol): -1826.732664774
Atomization energy at 298.15 K (kcal/mol): -1838.317735932
Atomization enthalpy at 298.15 K (kcal/mol): -1848.393020436
Atomization free energy at 298.15 K (kcal/mol): -1703.5093499531