Molecule SMILES: CC1OC2(COC12)C#C
Rotational constants A, B, C (GHz): 3.24568, 1.36314, 1.12459
Dipole moment mu (Debye): 1.0635
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1107.6808
Zero-point vibrational energy (Hartree): 0.133988
Internal energy at 0 K (Hartree): -421.749741
Internal energy at 298.15 K (Hartree): -421.741429
Enthalpy at 298.15 K (Hartree): -421.740485
Free energy at 298.15 K (Hartree): -421.782504
Heat capacity at 298.15 K (cal/mol K): 31.596
Atomization energy at 0 K (kcal/mol): -1688.623581455
Atomization energy at 298.15 K (kcal/mol): -1698.5175158581
Atomization enthalpy at 298.15 K (kcal/mol): -1708.000431866
Atomization free energy at 298.15 K (kcal/mol): -1573.0426987451