Molecule SMILES: OC1C2CC3C4C1C2N34
Rotational constants A, B, C (GHz): 3.51798, 1.7191, 1.47812
Dipole moment mu (Debye): 2.3912
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 914.7412
Zero-point vibrational energy (Hartree): 0.150692
Internal energy at 0 K (Hartree): -401.892597
Internal energy at 298.15 K (Hartree): -401.886164
Enthalpy at 298.15 K (Hartree): -401.885219
Free energy at 298.15 K (Hartree): -401.923045
Heat capacity at 298.15 K (cal/mol K): 27.239
Atomization energy at 0 K (kcal/mol): -1765.9960686641
Atomization energy at 298.15 K (kcal/mol): -1777.957645222
Atomization enthalpy at 298.15 K (kcal/mol): -1788.032929726
Atomization free energy at 298.15 K (kcal/mol): -1642.2249384861