Molecule SMILES: CC12CC3CN3C1C2O
Rotational constants A, B, C (GHz): 2.45193, 1.7334, 1.37612
Dipole moment mu (Debye): 1.1013
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1031.587
Zero-point vibrational energy (Hartree): 0.171884
Internal energy at 0 K (Hartree): -403.10086
Internal energy at 298.15 K (Hartree): -403.09278
Enthalpy at 298.15 K (Hartree): -403.091835
Free energy at 298.15 K (Hartree): -403.132825
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1896.340355617
Atomization energy at 298.15 K (kcal/mol): -1909.0455303401
Atomization enthalpy at 298.15 K (kcal/mol): -1920.306806854
Atomization free energy at 298.15 K (kcal/mol): -1760.1501948201