Molecule SMILES: C1C2C3C1C21OC=NC31
Rotational constants A, B, C (GHz): 4.08226, 1.76066, 1.51643
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 868.4954
Zero-point vibrational energy (Hartree): 0.126481
Internal energy at 0 K (Hartree): -400.640998
Internal energy at 298.15 K (Hartree): -400.635139
Enthalpy at 298.15 K (Hartree): -400.634195
Free energy at 298.15 K (Hartree): -400.670926
Heat capacity at 298.15 K (cal/mol K): 24.815
Atomization energy at 0 K (kcal/mol): -1608.4580516871
Atomization energy at 298.15 K (kcal/mol): -1619.002712923
Atomization enthalpy at 298.15 K (kcal/mol): -1627.892632926
Atomization free energy at 298.15 K (kcal/mol): -1497.7315786011