Molecule SMILES: OC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 3.19401, 2.14218, 1.65302
Dipole moment mu (Debye): 2.5706
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 832.2874
Zero-point vibrational energy (Hartree): 0.143018
Internal energy at 0 K (Hartree): -363.794895
Internal energy at 298.15 K (Hartree): -363.787893
Enthalpy at 298.15 K (Hartree): -363.786949
Free energy at 298.15 K (Hartree): -363.825828
Heat capacity at 298.15 K (cal/mol K): 27.886
Atomization energy at 0 K (kcal/mol): -1608.535235294
Atomization energy at 298.15 K (kcal/mol): -1619.250578978
Atomization enthalpy at 298.15 K (kcal/mol): -1628.734122495
Atomization free energy at 298.15 K (kcal/mol): -1494.1955653861