Molecule SMILES: OC1C2CC1C(O2)C#C
Rotational constants A, B, C (GHz): 4.32964, 1.14893, 1.09855
Dipole moment mu (Debye): 1.1738
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1123.2456
Zero-point vibrational energy (Hartree): 0.135621
Internal energy at 0 K (Hartree): -421.754789
Internal energy at 298.15 K (Hartree): -421.747008
Enthalpy at 298.15 K (Hartree): -421.746063
Free energy at 298.15 K (Hartree): -421.786768
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1691.7912468871
Atomization energy at 298.15 K (kcal/mol): -1702.0183885691
Atomization enthalpy at 298.15 K (kcal/mol): -1711.500677068
Atomization free energy at 298.15 K (kcal/mol): -1575.718397121