Molecule SMILES: OC1C2CC1(C#C)C2O
Rotational constants A, B, C (GHz): 2.01256, 1.68254, 1.23937
Dipole moment mu (Debye): 2.5294
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1073.8078
Zero-point vibrational energy (Hartree): 0.134196
Internal energy at 0 K (Hartree): -421.73285
Internal energy at 298.15 K (Hartree): -421.724131
Enthalpy at 298.15 K (Hartree): -421.723187
Free energy at 298.15 K (Hartree): -421.765812
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1678.0243269361
Atomization energy at 298.15 K (kcal/mol): -1687.6628651761
Atomization enthalpy at 298.15 K (kcal/mol): -1697.145781184
Atomization free energy at 298.15 K (kcal/mol): -1562.5683185171