Molecule SMILES: CN1CCC2CC1C2=O
Rotational constants A, B, C (GHz): 2.53888, 1.56526, 1.32533
Dipole moment mu (Debye): 3.3446
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1067.4895
Zero-point vibrational energy (Hartree): 0.172744
Internal energy at 0 K (Hartree): -403.141048
Internal energy at 298.15 K (Hartree): -403.133118
Enthalpy at 298.15 K (Hartree): -403.132174
Free energy at 298.15 K (Hartree): -403.17324
Heat capacity at 298.15 K (cal/mol K): 31.315
Atomization energy at 0 K (kcal/mol): -1921.5586873091
Atomization energy at 298.15 K (kcal/mol): -1934.3579883821
Atomization enthalpy at 298.15 K (kcal/mol): -1945.619892405
Atomization free energy at 298.15 K (kcal/mol): -1785.5109710551