Molecule SMILES: C#CC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.86204, 1.67223, 1.60354
Dipole moment mu (Debye): 1.7971
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 844.3469
Zero-point vibrational energy (Hartree): 0.131365
Internal energy at 0 K (Hartree): -346.542511
Internal energy at 298.15 K (Hartree): -346.53598
Enthalpy at 298.15 K (Hartree): -346.535035
Free energy at 298.15 K (Hartree): -346.57299
Heat capacity at 298.15 K (cal/mol K): 26.28
Atomization energy at 0 K (kcal/mol): -1599.108795096
Atomization energy at 298.15 K (kcal/mol): -1609.231770284
Atomization enthalpy at 298.15 K (kcal/mol): -1618.121690287
Atomization free energy at 298.15 K (kcal/mol): -1491.477823907