Molecule SMILES: CN1C2CC1(C#C)C2=O
Rotational constants A, B, C (GHz): 2.30635, 1.4963, 1.44502
Dipole moment mu (Debye): 1.813
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1024.016
Zero-point vibrational energy (Hartree): 0.122075
Internal energy at 0 K (Hartree): -400.655355
Internal energy at 298.15 K (Hartree): -400.646994
Enthalpy at 298.15 K (Hartree): -400.64605
Free energy at 298.15 K (Hartree): -400.688091
Heat capacity at 298.15 K (cal/mol K): 31.625
Atomization energy at 0 K (kcal/mol): -1617.4671984
Atomization energy at 298.15 K (kcal/mol): -1626.4418321181
Atomization enthalpy at 298.15 K (kcal/mol): -1635.331752121
Atomization free energy at 298.15 K (kcal/mol): -1508.502770586