Molecule SMILES: CC12CC3CN1C2C3=O
Rotational constants A, B, C (GHz): 2.97946, 1.62272, 1.47753
Dipole moment mu (Debye): 2.7093
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 968.2293
Zero-point vibrational energy (Hartree): 0.149795
Internal energy at 0 K (Hartree): -401.967109
Internal energy at 298.15 K (Hartree): -401.959996
Enthalpy at 298.15 K (Hartree): -401.959052
Free energy at 298.15 K (Hartree): -401.998338
Heat capacity at 298.15 K (cal/mol K): 28.796
Atomization energy at 0 K (kcal/mol): -1812.753019272
Atomization energy at 298.15 K (kcal/mol): -1824.28788971
Atomization enthalpy at 298.15 K (kcal/mol): -1834.363801723
Atomization free energy at 298.15 K (kcal/mol): -1689.4719736231