Molecule SMILES: CC#CC1C(C)C1C=O
Rotational constants A, B, C (GHz): 2.11564, 1.01818, 0.83002
Dipole moment mu (Debye): 3.3174
Isotropic polarizability alpha (Bohr^3): 86.98
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1490.8085
Zero-point vibrational energy (Hartree): 0.156262
Internal energy at 0 K (Hartree): -385.870328
Internal energy at 298.15 K (Hartree): -385.859943
Enthalpy at 298.15 K (Hartree): -385.858999
Free energy at 298.15 K (Hartree): -385.907225
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1900.626242087
Atomization energy at 298.15 K (kcal/mol): -1910.9970833301
Atomization enthalpy at 298.15 K (kcal/mol): -1921.665991348
Atomization free energy at 298.15 K (kcal/mol): -1774.5245434831