Molecule SMILES: C#CC1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.04273, 1.47152, 1.31882
Dipole moment mu (Debye): 1.4973
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1040.2514
Zero-point vibrational energy (Hartree): 0.160704
Internal energy at 0 K (Hartree): -385.840371
Internal energy at 298.15 K (Hartree): -385.832751
Enthalpy at 298.15 K (Hartree): -385.831807
Free energy at 298.15 K (Hartree): -385.872314
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1881.8279549741
Atomization energy at 298.15 K (kcal/mol): -1893.933858602
Atomization enthalpy at 298.15 K (kcal/mol): -1904.60276662
Atomization free energy at 298.15 K (kcal/mol): -1752.617576784