Molecule SMILES: CC1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.60162, 2.03571, 1.32144
Dipole moment mu (Debye): 2.823
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 943.8247
Zero-point vibrational energy (Hartree): 0.128001
Internal energy at 0 K (Hartree): -346.581151
Internal energy at 298.15 K (Hartree): -346.572949
Enthalpy at 298.15 K (Hartree): -346.572004
Free energy at 298.15 K (Hartree): -346.613953
Heat capacity at 298.15 K (cal/mol K): 30.287
Atomization energy at 0 K (kcal/mol): -1623.355742856
Atomization energy at 298.15 K (kcal/mol): -1632.430150505
Atomization enthalpy at 298.15 K (kcal/mol): -1641.320070508
Atomization free energy at 298.15 K (kcal/mol): -1517.182475074