Molecule SMILES: CC1(C#C)N2CC2C1=O
Rotational constants A, B, C (GHz): 2.36716, 1.59251, 1.37675
Dipole moment mu (Debye): 2.0104
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1016.8233
Zero-point vibrational energy (Hartree): 0.121726
Internal energy at 0 K (Hartree): -400.67937
Internal energy at 298.15 K (Hartree): -400.670861
Enthalpy at 298.15 K (Hartree): -400.669917
Free energy at 298.15 K (Hartree): -400.712192
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1632.536827035
Atomization energy at 298.15 K (kcal/mol): -1641.4185894211
Atomization enthalpy at 298.15 K (kcal/mol): -1650.308509424
Atomization free energy at 298.15 K (kcal/mol): -1523.6263649951