Molecule SMILES: OC12CCC1(O)C2C#C
Rotational constants A, B, C (GHz): 2.59237, 1.5202, 1.21203
Dipole moment mu (Debye): 1.4899
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1065.2826
Zero-point vibrational energy (Hartree): 0.133111
Internal energy at 0 K (Hartree): -421.756186
Internal energy at 298.15 K (Hartree): -421.74729
Enthalpy at 298.15 K (Hartree): -421.746346
Free energy at 298.15 K (Hartree): -421.789149
Heat capacity at 298.15 K (cal/mol K): 34.29
Atomization energy at 0 K (kcal/mol): -1692.6678769601
Atomization energy at 298.15 K (kcal/mol): -1702.195346107
Atomization enthalpy at 298.15 K (kcal/mol): -1711.678262115
Atomization free energy at 298.15 K (kcal/mol): -1577.21249605