Molecule SMILES: OC1(CCC1C#C)C=O
Rotational constants A, B, C (GHz): 2.21662, 1.45577, 1.0886
Dipole moment mu (Debye): 2.257
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1148.6242
Zero-point vibrational energy (Hartree): 0.132985
Internal energy at 0 K (Hartree): -421.789214
Internal energy at 298.15 K (Hartree): -421.78015
Enthalpy at 298.15 K (Hartree): -421.779206
Free energy at 298.15 K (Hartree): -421.823155
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1713.3932442121
Atomization energy at 298.15 K (kcal/mol): -1722.8152918471
Atomization enthalpy at 298.15 K (kcal/mol): -1732.298207855
Atomization free energy at 298.15 K (kcal/mol): -1598.551567104