Molecule SMILES: CC1C2C3(O)CN1C23C
Rotational constants A, B, C (GHz): 2.52719, 1.57841, 1.29498
Dipole moment mu (Debye): 2.0277
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1087.3114
Zero-point vibrational energy (Hartree): 0.170093
Internal energy at 0 K (Hartree): -403.076838
Internal energy at 298.15 K (Hartree): -403.068097
Enthalpy at 298.15 K (Hartree): -403.067153
Free energy at 298.15 K (Hartree): -403.109559
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1881.2663344191
Atomization energy at 298.15 K (kcal/mol): -1893.5567256931
Atomization enthalpy at 298.15 K (kcal/mol): -1904.818629716
Atomization free energy at 298.15 K (kcal/mol): -1745.550570426