Molecule SMILES: CN1CCc2c1onc2
Rotational constants A, B, C (GHz): 2.96999, 1.70693, 1.11688
Dipole moment mu (Debye): 4.1392
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1057.6703
Zero-point vibrational energy (Hartree): 0.138346
Internal energy at 0 K (Hartree): -417.992417
Internal energy at 298.15 K (Hartree): -417.984877
Enthalpy at 298.15 K (Hartree): -417.983933
Free energy at 298.15 K (Hartree): -418.024468
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1680.0298457
Atomization energy at 298.15 K (kcal/mol): -1690.407589542
Atomization enthalpy at 298.15 K (kcal/mol): -1699.89050555
Atomization free energy at 298.15 K (kcal/mol): -1563.641986416