Molecule SMILES: CC1CC1(CO)C#C
Rotational constants A, B, C (GHz): 2.60876, 1.69825, 1.25146
Dipole moment mu (Debye): 1.5688
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1036.8168
Zero-point vibrational energy (Hartree): 0.151609
Internal energy at 0 K (Hartree): -347.755729
Internal energy at 298.15 K (Hartree): -347.746666
Enthalpy at 298.15 K (Hartree): -347.745722
Free energy at 298.15 K (Hartree): -347.78907
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1732.562389144
Atomization energy at 298.15 K (kcal/mol): -1742.8736170321
Atomization enthalpy at 298.15 K (kcal/mol): -1752.950156554
Atomization free energy at 298.15 K (kcal/mol): -1613.356386941