Molecule SMILES: CCn1cncc1O
Rotational constants A, B, C (GHz): 3.39098, 1.92581, 1.34733
Dipole moment mu (Debye): 3.3083
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 914.1388
Zero-point vibrational energy (Hartree): 0.131641
Internal energy at 0 K (Hartree): -379.956223
Internal energy at 298.15 K (Hartree): -379.948396
Enthalpy at 298.15 K (Hartree): -379.947452
Free energy at 298.15 K (Hartree): -379.988634
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1561.165835902
Atomization energy at 298.15 K (kcal/mol): -1570.474304408
Atomization enthalpy at 298.15 K (kcal/mol): -1579.36485192
Atomization free energy at 298.15 K (kcal/mol): -1454.130998263