Molecule SMILES: C#CC1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.08561, 1.47519, 1.16164
Dipole moment mu (Debye): 1.6661
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1059.2813
Zero-point vibrational energy (Hartree): 0.13659
Internal energy at 0 K (Hartree): -384.640587
Internal energy at 298.15 K (Hartree): -384.633007
Enthalpy at 298.15 K (Hartree): -384.632062
Free energy at 298.15 K (Hartree): -384.672805
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1756.804316832
Atomization energy at 298.15 K (kcal/mol): -1767.1582153321
Atomization enthalpy at 298.15 K (kcal/mol): -1776.640503831
Atomization free energy at 298.15 K (kcal/mol): -1641.1374653891