Molecule SMILES: COC1(CC2OC12)C#C
Rotational constants A, B, C (GHz): 2.45597, 1.55543, 1.1856
Dipole moment mu (Debye): 2.5047
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1082.2091
Zero-point vibrational energy (Hartree): 0.132864
Internal energy at 0 K (Hartree): -421.730046
Internal energy at 298.15 K (Hartree): -421.721331
Enthalpy at 298.15 K (Hartree): -421.720387
Free energy at 298.15 K (Hartree): -421.76327
Heat capacity at 298.15 K (cal/mol K): 32.642
Atomization energy at 0 K (kcal/mol): -1676.2647917001
Atomization energy at 298.15 K (kcal/mol): -1685.905839976
Atomization enthalpy at 298.15 K (kcal/mol): -1695.388755984
Atomization free energy at 298.15 K (kcal/mol): -1560.973190639