Molecule SMILES: C#CC1CCOC1
Rotational constants A, B, C (GHz): 6.66262, 1.80917, 1.53272
Dipole moment mu (Debye): 1.0187
Isotropic polarizability alpha (Bohr^3): 62.45
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 791.5825
Zero-point vibrational energy (Hartree): 0.125742
Internal energy at 0 K (Hartree): -308.487195
Internal energy at 298.15 K (Hartree): -308.48032
Enthalpy at 298.15 K (Hartree): -308.479375
Free energy at 298.15 K (Hartree): -308.518824
Heat capacity at 298.15 K (cal/mol K): 24.827
Atomization energy at 0 K (kcal/mol): -1468.2455582
Atomization energy at 298.15 K (kcal/mol): -1477.2634900391
Atomization enthalpy at 298.15 K (kcal/mol): -1485.561041546
Atomization free energy at 298.15 K (kcal/mol): -1370.463340766