Molecule SMILES: OC1COC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.94165, 1.17026, 1.04088
Dipole moment mu (Debye): 1.68
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1156.2761
Zero-point vibrational energy (Hartree): 0.134808
Internal energy at 0 K (Hartree): -421.768221
Internal energy at 298.15 K (Hartree): -421.759888
Enthalpy at 298.15 K (Hartree): -421.758943
Free energy at 298.15 K (Hartree): -421.800908
Heat capacity at 298.15 K (cal/mol K): 32.206
Atomization energy at 0 K (kcal/mol): -1700.219947775
Atomization energy at 298.15 K (kcal/mol): -1710.100704489
Atomization enthalpy at 298.15 K (kcal/mol): -1719.582992988
Atomization free energy at 298.15 K (kcal/mol): -1584.591374381