Molecule SMILES: c1cn2c(n1)onn2
Rotational constants A, B, C (GHz): 5.70581, 2.42522, 1.70185
Dipole moment mu (Debye): 2.7166
Isotropic polarizability alpha (Bohr^3): 53.99
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 659.6182
Zero-point vibrational energy (Hartree): 0.062712
Internal energy at 0 K (Hartree): -409.591574
Internal energy at 298.15 K (Hartree): -409.586557
Enthalpy at 298.15 K (Hartree): -409.585612
Free energy at 298.15 K (Hartree): -409.62063
Heat capacity at 298.15 K (cal/mol K): 19.1
Atomization energy at 0 K (kcal/mol): -1035.822203701
Atomization energy at 298.15 K (kcal/mol): -1041.561401015
Atomization enthalpy at 298.15 K (kcal/mol): -1046.893344988
Atomization free energy at 298.15 K (kcal/mol): -966.178744845