Molecule SMILES: CCC1N2CC1(C2)C=O
Rotational constants A, B, C (GHz): 1.94447, 1.60159, 1.0715
Dipole moment mu (Debye): 1.7809
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1203.5325
Zero-point vibrational energy (Hartree): 0.170366
Internal energy at 0 K (Hartree): -403.075495
Internal energy at 298.15 K (Hartree): -403.066593
Enthalpy at 298.15 K (Hartree): -403.065649
Free energy at 298.15 K (Hartree): -403.110035
Heat capacity at 298.15 K (cal/mol K): 32.84
Atomization energy at 0 K (kcal/mol): -1880.423589832
Atomization energy at 298.15 K (kcal/mol): -1892.6129521571
Atomization enthalpy at 298.15 K (kcal/mol): -1903.87485618
Atomization free energy at 298.15 K (kcal/mol): -1745.84926471