Molecule SMILES: OC1C2CC(OC12)C#C
Rotational constants A, B, C (GHz): 4.18268, 1.14781, 1.12587
Dipole moment mu (Debye): 1.5889
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1118.0437
Zero-point vibrational energy (Hartree): 0.135639
Internal energy at 0 K (Hartree): -421.765977
Internal energy at 298.15 K (Hartree): -421.757998
Enthalpy at 298.15 K (Hartree): -421.757054
Free energy at 298.15 K (Hartree): -421.798604
Heat capacity at 298.15 K (cal/mol K): 31.029
Atomization energy at 0 K (kcal/mol): -1698.8118175791
Atomization energy at 298.15 K (kcal/mol): -1708.9147124791
Atomization enthalpy at 298.15 K (kcal/mol): -1718.397628487
Atomization free energy at 298.15 K (kcal/mol): -1583.145593645