Molecule SMILES: C#CC1CC1C1COC1
Rotational constants A, B, C (GHz): 3.01862, 1.04778, 0.86928
Dipole moment mu (Debye): 1.7629
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1351.4412
Zero-point vibrational energy (Hartree): 0.158343
Internal energy at 0 K (Hartree): -385.817538
Internal energy at 298.15 K (Hartree): -385.808597
Enthalpy at 298.15 K (Hartree): -385.807653
Free energy at 298.15 K (Hartree): -385.852472
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1867.5000419771
Atomization energy at 298.15 K (kcal/mol): -1878.7770062161
Atomization enthalpy at 298.15 K (kcal/mol): -1889.445914234
Atomization free energy at 298.15 K (kcal/mol): -1740.1665432061