Molecule SMILES: OC12CC1(O)C1NC1C2
Rotational constants A, B, C (GHz): 2.48235, 1.83223, 1.44742
Dipole moment mu (Debye): 2.7162
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 958.2696
Zero-point vibrational energy (Hartree): 0.148453
Internal energy at 0 K (Hartree): -439.047017
Internal energy at 298.15 K (Hartree): -439.039303
Enthalpy at 298.15 K (Hartree): -439.038359
Free energy at 298.15 K (Hartree): -439.078614
Heat capacity at 298.15 K (cal/mol K): 31.532
Atomization energy at 0 K (kcal/mol): -1726.2201556811
Atomization energy at 298.15 K (kcal/mol): -1737.377265701
Atomization enthalpy at 298.15 K (kcal/mol): -1747.453177714
Atomization free energy at 298.15 K (kcal/mol): -1602.9140096721