Molecule SMILES: OC12CC1(CC#C)OC2
Rotational constants A, B, C (GHz): 2.81593, 1.3979, 1.12222
Dipole moment mu (Debye): 1.5757
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1103.7376
Zero-point vibrational energy (Hartree): 0.132974
Internal energy at 0 K (Hartree): -421.73892
Internal energy at 298.15 K (Hartree): -421.729988
Enthalpy at 298.15 K (Hartree): -421.729044
Free energy at 298.15 K (Hartree): -421.772824
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1681.8333065661
Atomization energy at 298.15 K (kcal/mol): -1691.3381853891
Atomization enthalpy at 298.15 K (kcal/mol): -1700.821101397
Atomization free energy at 298.15 K (kcal/mol): -1566.9684116251