Molecule SMILES: CC1C2CCN1CC2=O
Rotational constants A, B, C (GHz): 2.80061, 1.48563, 1.44524
Dipole moment mu (Debye): 2.4361
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1029.7011
Zero-point vibrational energy (Hartree): 0.173619
Internal energy at 0 K (Hartree): -403.169903
Internal energy at 298.15 K (Hartree): -403.162288
Enthalpy at 298.15 K (Hartree): -403.161344
Free energy at 298.15 K (Hartree): -403.201673
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1939.665459504
Atomization energy at 298.15 K (kcal/mol): -1952.6624259121
Atomization enthalpy at 298.15 K (kcal/mol): -1963.924329935
Atomization free energy at 298.15 K (kcal/mol): -1803.3529344521