Molecule SMILES: OC1CC2(COC12)C#C
Rotational constants A, B, C (GHz): 3.1562, 1.30546, 1.0826
Dipole moment mu (Debye): 2.5428
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1124.2631
Zero-point vibrational energy (Hartree): 0.134351
Internal energy at 0 K (Hartree): -421.746004
Internal energy at 298.15 K (Hartree): -421.737552
Enthalpy at 298.15 K (Hartree): -421.736608
Free energy at 298.15 K (Hartree): -421.779126
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1686.2785803221
Atomization energy at 298.15 K (kcal/mol): -1696.0846634651
Atomization enthalpy at 298.15 K (kcal/mol): -1705.567579473
Atomization free energy at 298.15 K (kcal/mol): -1570.9229733431