Molecule SMILES: C#CC1CC2OC12
Rotational constants A, B, C (GHz): 6.14629, 2.14357, 1.90492
Dipole moment mu (Debye): 2.0431
Isotropic polarizability alpha (Bohr^3): 59.34
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 678.4733
Zero-point vibrational energy (Hartree): 0.100864
Internal energy at 0 K (Hartree): -307.237456
Internal energy at 298.15 K (Hartree): -307.231294
Enthalpy at 298.15 K (Hartree): -307.23035
Free energy at 298.15 K (Hartree): -307.267343
Heat capacity at 298.15 K (cal/mol K): 23.294
Atomization energy at 0 K (kcal/mol): -1311.874707963
Atomization energy at 298.15 K (kcal/mol): -1319.562948231
Atomization enthalpy at 298.15 K (kcal/mol): -1326.675135237
Atomization free energy at 298.15 K (kcal/mol): -1226.370331623