Molecule SMILES: COC1(C#C)C2CC1O2
Rotational constants A, B, C (GHz): 2.39199, 1.77666, 1.19308
Dipole moment mu (Debye): 1.7834
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1051.52
Zero-point vibrational energy (Hartree): 0.13308
Internal energy at 0 K (Hartree): -421.69962
Internal energy at 298.15 K (Hartree): -421.691131
Enthalpy at 298.15 K (Hartree): -421.690187
Free energy at 298.15 K (Hartree): -421.732608
Heat capacity at 298.15 K (cal/mol K): 32.161
Atomization energy at 0 K (kcal/mol): -1657.1722028661
Atomization energy at 298.15 K (kcal/mol): -1666.955068176
Atomization enthalpy at 298.15 K (kcal/mol): -1676.437984184
Atomization free energy at 298.15 K (kcal/mol): -1541.7325096811