Molecule SMILES: CC(C=O)C#CC1CC1
Rotational constants A, B, C (GHz): 3.41966, 0.67736, 0.60123
Dipole moment mu (Debye): 2.8805
Isotropic polarizability alpha (Bohr^3): 88.8
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1871.9496
Zero-point vibrational energy (Hartree): 0.156769
Internal energy at 0 K (Hartree): -385.862321
Internal energy at 298.15 K (Hartree): -385.852217
Enthalpy at 298.15 K (Hartree): -385.851273
Free energy at 298.15 K (Hartree): -385.899661
Heat capacity at 298.15 K (cal/mol K): 35.133
Atomization energy at 0 K (kcal/mol): -1895.6017775241
Atomization energy at 298.15 K (kcal/mol): -1906.148948796
Atomization enthalpy at 298.15 K (kcal/mol): -1916.817856814
Atomization free energy at 298.15 K (kcal/mol): -1769.778065407