Molecule SMILES: CC1(C)OC2CC12C#C
Rotational constants A, B, C (GHz): 2.3452, 1.57487, 1.26345
Dipole moment mu (Debye): 0.8656
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1091.7642
Zero-point vibrational energy (Hartree): 0.156081
Internal energy at 0 K (Hartree): -385.827696
Internal energy at 298.15 K (Hartree): -385.818587
Enthalpy at 298.15 K (Hartree): -385.817643
Free energy at 298.15 K (Hartree): -385.860748
Heat capacity at 298.15 K (cal/mol K): 35.527
Atomization energy at 0 K (kcal/mol): -1873.8742783991
Atomization energy at 298.15 K (kcal/mol): -1885.045821126
Atomization enthalpy at 298.15 K (kcal/mol): -1895.714729144
Atomization free energy at 298.15 K (kcal/mol): -1745.35980769