Molecule SMILES: CC1(O)CC1CC#C
Rotational constants A, B, C (GHz): 4.85098, 1.06027, 0.9928
Dipole moment mu (Debye): 1.6902
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1211.4342
Zero-point vibrational energy (Hartree): 0.150662
Internal energy at 0 K (Hartree): -347.756048
Internal energy at 298.15 K (Hartree): -347.746976
Enthalpy at 298.15 K (Hartree): -347.746032
Free energy at 298.15 K (Hartree): -347.789527
Heat capacity at 298.15 K (cal/mol K): 33.929
Atomization energy at 0 K (kcal/mol): -1732.7625645151
Atomization energy at 298.15 K (kcal/mol): -1743.068144822
Atomization enthalpy at 298.15 K (kcal/mol): -1753.144684344
Atomization free energy at 298.15 K (kcal/mol): -1613.643158554