Molecule SMILES: C1CC2CC3NC3C2O1
Rotational constants A, B, C (GHz): 2.84084, 1.74392, 1.48473
Dipole moment mu (Debye): 2.075
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 969.8639
Zero-point vibrational energy (Hartree): 0.175462
Internal energy at 0 K (Hartree): -403.140346
Internal energy at 298.15 K (Hartree): -403.133268
Enthalpy at 298.15 K (Hartree): -403.132323
Free energy at 298.15 K (Hartree): -403.17196
Heat capacity at 298.15 K (cal/mol K): 28.659
Atomization energy at 0 K (kcal/mol): -1921.1181759911
Atomization energy at 298.15 K (kcal/mol): -1934.452114732
Atomization enthalpy at 298.15 K (kcal/mol): -1945.713391246
Atomization free energy at 298.15 K (kcal/mol): -1784.7077595351