Molecule SMILES: CC12NC3CC1OC23C
Rotational constants A, B, C (GHz): 2.12416, 2.02116, 1.72538
Dipole moment mu (Debye): 1.3403
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 958.9677
Zero-point vibrational energy (Hartree): 0.171716
Internal energy at 0 K (Hartree): -403.106906
Internal energy at 298.15 K (Hartree): -403.099077
Enthalpy at 298.15 K (Hartree): -403.098132
Free energy at 298.15 K (Hartree): -403.138568
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1900.134275031
Atomization energy at 298.15 K (kcal/mol): -1912.9969545131
Atomization enthalpy at 298.15 K (kcal/mol): -1924.258231027
Atomization free energy at 298.15 K (kcal/mol): -1763.7539790071