Molecule SMILES: CC12CC3N1CCC23O
Rotational constants A, B, C (GHz): 2.07459, 2.02096, 1.70869
Dipole moment mu (Debye): 1.8396
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 960.0613
Zero-point vibrational energy (Hartree): 0.17151
Internal energy at 0 K (Hartree): -403.100762
Internal energy at 298.15 K (Hartree): -403.092733
Enthalpy at 298.15 K (Hartree): -403.091789
Free energy at 298.15 K (Hartree): -403.132601
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1896.278859735
Atomization energy at 298.15 K (kcal/mol): -1909.0160374171
Atomization enthalpy at 298.15 K (kcal/mol): -1920.27794144
Atomization free energy at 298.15 K (kcal/mol): -1760.0096328041