Molecule SMILES: CC1C2OC(C)(C#C)C12
Rotational constants A, B, C (GHz): 2.31497, 1.73097, 1.19997
Dipole moment mu (Debye): 1.6405
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1094.3262
Zero-point vibrational energy (Hartree): 0.156433
Internal energy at 0 K (Hartree): -385.815831
Internal energy at 298.15 K (Hartree): -385.806792
Enthalpy at 298.15 K (Hartree): -385.805848
Free energy at 298.15 K (Hartree): -385.848924
Heat capacity at 298.15 K (cal/mol K): 34.95
Atomization energy at 0 K (kcal/mol): -1866.4288841141
Atomization energy at 298.15 K (kcal/mol): -1877.644352471
Atomization enthalpy at 298.15 K (kcal/mol): -1888.313260489
Atomization free energy at 298.15 K (kcal/mol): -1737.940141274