Molecule SMILES: CC1C(O)CC2CN12
Rotational constants A, B, C (GHz): 2.77513, 2.34662, 1.73127
Dipole moment mu (Debye): 2.4482
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 845.3113
Zero-point vibrational energy (Hartree): 0.166786
Internal energy at 0 K (Hartree): -365.045771
Internal energy at 298.15 K (Hartree): -365.038213
Enthalpy at 298.15 K (Hartree): -365.037269
Free energy at 298.15 K (Hartree): -365.076993
Heat capacity at 298.15 K (cal/mol K): 29.901
Atomization energy at 0 K (kcal/mol): -1765.6195632641
Atomization energy at 298.15 K (kcal/mol): -1777.763117432
Atomization enthalpy at 298.15 K (kcal/mol): -1788.432652959
Atomization free energy at 298.15 K (kcal/mol): -1638.090281685