Molecule SMILES: C1CC1CN2CCC2=O
Rotational constants A, B, C (GHz): 3.22774, 1.0208, 0.89145
Dipole moment mu (Debye): 3.5717
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1376.7796
Zero-point vibrational energy (Hartree): 0.171598
Internal energy at 0 K (Hartree): -403.15835
Internal energy at 298.15 K (Hartree): -403.149435
Enthalpy at 298.15 K (Hartree): -403.14849
Free energy at 298.15 K (Hartree): -403.193531
Heat capacity at 298.15 K (cal/mol K): 32.433
Atomization energy at 0 K (kcal/mol): -1932.415848027
Atomization energy at 298.15 K (kcal/mol): -1944.597052735
Atomization enthalpy at 298.15 K (kcal/mol): -1955.858329249
Atomization free energy at 298.15 K (kcal/mol): -1798.2437561741