Molecule SMILES: CC1C2C3OCC3N12
Rotational constants A, B, C (GHz): 3.32497, 2.36835, 1.96647
Dipole moment mu (Debye): 0.1591
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 762.1355
Zero-point vibrational energy (Hartree): 0.143435
Internal energy at 0 K (Hartree): -363.767943
Internal energy at 298.15 K (Hartree): -363.761398
Enthalpy at 298.15 K (Hartree): -363.760453
Free energy at 298.15 K (Hartree): -363.798214
Heat capacity at 298.15 K (cal/mol K): 26.246
Atomization energy at 0 K (kcal/mol): -1591.6226127261
Atomization energy at 298.15 K (kcal/mol): -1602.624728023
Atomization enthalpy at 298.15 K (kcal/mol): -1612.107644031
Atomization free energy at 298.15 K (kcal/mol): -1476.86753186