Molecule SMILES: CC1CC2(CC#C)OC12
Rotational constants A, B, C (GHz): 4.18844, 0.94973, 0.90247
Dipole moment mu (Debye): 1.9999
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1362.9066
Zero-point vibrational energy (Hartree): 0.156873
Internal energy at 0 K (Hartree): -385.824051
Internal energy at 298.15 K (Hartree): -385.814985
Enthalpy at 298.15 K (Hartree): -385.81404
Free energy at 298.15 K (Hartree): -385.858056
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1871.5870080941
Atomization energy at 298.15 K (kcal/mol): -1882.7855337081
Atomization enthalpy at 298.15 K (kcal/mol): -1893.453814217
Atomization free energy at 298.15 K (kcal/mol): -1743.6705534621