Molecule SMILES: OC1C2C3N2C1C31CC1
Rotational constants A, B, C (GHz): 2.79746, 1.78505, 1.35514
Dipole moment mu (Debye): 1.9334
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 975.8187
Zero-point vibrational energy (Hartree): 0.148813
Internal energy at 0 K (Hartree): -401.866624
Internal energy at 298.15 K (Hartree): -401.859399
Enthalpy at 298.15 K (Hartree): -401.858455
Free energy at 298.15 K (Hartree): -401.897954
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1749.697777407
Atomization energy at 298.15 K (kcal/mol): -1761.1623668371
Atomization enthalpy at 298.15 K (kcal/mol): -1771.23827885
Atomization free energy at 298.15 K (kcal/mol): -1626.4801101671