Molecule SMILES: CC1(CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.67642, 1.75607, 1.72642
Dipole moment mu (Debye): 2.5077
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 894.1166
Zero-point vibrational energy (Hartree): 0.127688
Internal energy at 0 K (Hartree): -346.581645
Internal energy at 298.15 K (Hartree): -346.573217
Enthalpy at 298.15 K (Hartree): -346.572273
Free energy at 298.15 K (Hartree): -346.614656
Heat capacity at 298.15 K (cal/mol K): 30.821
Atomization energy at 0 K (kcal/mol): -1623.665732302
Atomization energy at 298.15 K (kcal/mol): -1632.5983229171
Atomization enthalpy at 298.15 K (kcal/mol): -1641.488870429
Atomization free energy at 298.15 K (kcal/mol): -1517.6236139011