Molecule SMILES: CC1(C)OCC1CC#C
Rotational constants A, B, C (GHz): 3.1904, 0.9601, 0.89562
Dipole moment mu (Debye): 1.3715
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1407.0125
Zero-point vibrational energy (Hartree): 0.179457
Internal energy at 0 K (Hartree): -387.049227
Internal energy at 298.15 K (Hartree): -387.039115
Enthalpy at 298.15 K (Hartree): -387.038171
Free energy at 298.15 K (Hartree): -387.084544
Heat capacity at 298.15 K (cal/mol K): 37.463
Atomization energy at 0 K (kcal/mol): -2012.544354764
Atomization energy at 298.15 K (kcal/mol): -2024.863611452
Atomization enthalpy at 298.15 K (kcal/mol): -2036.71851148
Atomization free energy at 298.15 K (kcal/mol): -1872.080230168