Molecule SMILES: CC1CC2(CN2)CC1=O
Rotational constants A, B, C (GHz): 2.76306, 1.35158, 1.10613
Dipole moment mu (Debye): 3.4852
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1166.2897
Zero-point vibrational energy (Hartree): 0.171285
Internal energy at 0 K (Hartree): -403.159708
Internal energy at 298.15 K (Hartree): -403.151122
Enthalpy at 298.15 K (Hartree): -403.150177
Free energy at 298.15 K (Hartree): -403.193201
Heat capacity at 298.15 K (cal/mol K): 33.026
Atomization energy at 0 K (kcal/mol): -1933.2680052491
Atomization energy at 298.15 K (kcal/mol): -1945.655660418
Atomization enthalpy at 298.15 K (kcal/mol): -1956.916936932
Atomization free energy at 298.15 K (kcal/mol): -1798.0366782041