Molecule SMILES: C#CCC1OCC11CO1
Rotational constants A, B, C (GHz): 2.56579, 1.36647, 0.9861
Dipole moment mu (Debye): 1.5909
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1186.4394
Zero-point vibrational energy (Hartree): 0.13368
Internal energy at 0 K (Hartree): -421.74402
Internal energy at 298.15 K (Hartree): -421.7354
Enthalpy at 298.15 K (Hartree): -421.734456
Free energy at 298.15 K (Hartree): -421.77778
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1685.033602466
Atomization energy at 298.15 K (kcal/mol): -1694.7342640971
Atomization enthalpy at 298.15 K (kcal/mol): -1704.2171801051
Atomization free energy at 298.15 K (kcal/mol): -1570.078346229