Molecule SMILES: CC1(O)C2CC1C2C#C
Rotational constants A, B, C (GHz): 2.91922, 1.5002, 1.13102
Dipole moment mu (Debye): 1.4531
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1109.1466
Zero-point vibrational energy (Hartree): 0.157663
Internal energy at 0 K (Hartree): -385.803321
Internal energy at 298.15 K (Hartree): -385.794787
Enthalpy at 298.15 K (Hartree): -385.793843
Free energy at 298.15 K (Hartree): -385.835848
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -1858.578746524
Atomization energy at 298.15 K (kcal/mol): -1870.111106926
Atomization enthalpy at 298.15 K (kcal/mol): -1880.780014944
Atomization free energy at 298.15 K (kcal/mol): -1729.73483359