Molecule SMILES: CC1OC1C1=CC=NN1
Rotational constants A, B, C (GHz): 3.77759, 1.1159, 1.07958
Dipole moment mu (Debye): 2.7836
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1175.4882
Zero-point vibrational energy (Hartree): 0.137705
Internal energy at 0 K (Hartree): -418.012396
Internal energy at 298.15 K (Hartree): -418.004516
Enthalpy at 298.15 K (Hartree): -418.003572
Free energy at 298.15 K (Hartree): -418.04528
Heat capacity at 298.15 K (cal/mol K): 29.417
Atomization energy at 0 K (kcal/mol): -1692.5668480111
Atomization energy at 298.15 K (kcal/mol): -1702.7312387931
Atomization enthalpy at 298.15 K (kcal/mol): -1712.214154801
Atomization free energy at 298.15 K (kcal/mol): -1576.701703724