Molecule SMILES: CC1CC2C3NC3C2O1
Rotational constants A, B, C (GHz): 3.33338, 1.38746, 1.3311
Dipole moment mu (Debye): 2.2095
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1065.912
Zero-point vibrational energy (Hartree): 0.172919
Internal energy at 0 K (Hartree): -403.107805
Internal energy at 298.15 K (Hartree): -403.100254
Enthalpy at 298.15 K (Hartree): -403.09931
Free energy at 298.15 K (Hartree): -403.139947
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1900.698405622
Atomization energy at 298.15 K (kcal/mol): -1913.7355326061
Atomization enthalpy at 298.15 K (kcal/mol): -1924.997436629
Atomization free energy at 298.15 K (kcal/mol): -1764.6193139181