Molecule SMILES: OC1C2CC2C1(O)C#C
Rotational constants A, B, C (GHz): 2.57563, 1.46041, 1.30235
Dipole moment mu (Debye): 1.6537
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1047.485
Zero-point vibrational energy (Hartree): 0.133971
Internal energy at 0 K (Hartree): -421.75427
Internal energy at 298.15 K (Hartree): -421.745614
Enthalpy at 298.15 K (Hartree): -421.74467
Free energy at 298.15 K (Hartree): -421.787153
Heat capacity at 298.15 K (cal/mol K): 33.595
Atomization energy at 0 K (kcal/mol): -1691.4655697161
Atomization energy at 298.15 K (kcal/mol): -1701.1436410231
Atomization enthalpy at 298.15 K (kcal/mol): -1710.626557031
Atomization free energy at 298.15 K (kcal/mol): -1575.9599880861