Molecule SMILES: CCn1cc(nc1)O
Rotational constants A, B, C (GHz): 5.36665, 1.30548, 1.13181
Dipole moment mu (Debye): 3.1944
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1053.5823
Zero-point vibrational energy (Hartree): 0.131912
Internal energy at 0 K (Hartree): -379.963487
Internal energy at 298.15 K (Hartree): -379.95582
Enthalpy at 298.15 K (Hartree): -379.954876
Free energy at 298.15 K (Hartree): -379.995848
Heat capacity at 298.15 K (cal/mol K): 28.254
Atomization energy at 0 K (kcal/mol): -1565.724061278
Atomization energy at 298.15 K (kcal/mol): -1575.132931224
Atomization enthalpy at 298.15 K (kcal/mol): -1584.023478736
Atomization free energy at 298.15 K (kcal/mol): -1458.657848189