Molecule SMILES: CC1C2C(C)OC12C#C
Rotational constants A, B, C (GHz): 2.83835, 1.30963, 1.06187
Dipole moment mu (Debye): 1.8072
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1201.6541
Zero-point vibrational energy (Hartree): 0.156861
Internal energy at 0 K (Hartree): -385.820272
Internal energy at 298.15 K (Hartree): -385.811155
Enthalpy at 298.15 K (Hartree): -385.810211
Free energy at 298.15 K (Hartree): -385.853562
Heat capacity at 298.15 K (cal/mol K): 34.938
Atomization energy at 0 K (kcal/mol): -1869.215651583
Atomization energy at 298.15 K (kcal/mol): -1880.3821742381
Atomization enthalpy at 298.15 K (kcal/mol): -1891.051082256
Atomization free energy at 298.15 K (kcal/mol): -1740.8505280161