Molecule SMILES: CC1C2OC2C1(C)C#C
Rotational constants A, B, C (GHz): 2.44278, 1.42209, 1.29541
Dipole moment mu (Debye): 1.2382
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1102.6881
Zero-point vibrational energy (Hartree): 0.156442
Internal energy at 0 K (Hartree): -385.821856
Internal energy at 298.15 K (Hartree): -385.812745
Enthalpy at 298.15 K (Hartree): -385.811801
Free energy at 298.15 K (Hartree): -385.855049
Heat capacity at 298.15 K (cal/mol K): 35.072
Atomization energy at 0 K (kcal/mol): -1870.2096258391
Atomization energy at 298.15 K (kcal/mol): -1881.379913548
Atomization enthalpy at 298.15 K (kcal/mol): -1892.048821566
Atomization free energy at 298.15 K (kcal/mol): -1741.783633899