Molecule SMILES: CC1C2OCC2C1C#C
Rotational constants A, B, C (GHz): 2.34576, 1.63813, 1.30155
Dipole moment mu (Debye): 1.5985
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0408
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1060.3157
Zero-point vibrational energy (Hartree): 0.158563
Internal energy at 0 K (Hartree): -385.822411
Internal energy at 298.15 K (Hartree): -385.813903
Enthalpy at 298.15 K (Hartree): -385.812959
Free energy at 298.15 K (Hartree): -385.85556
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1870.557893334
Atomization energy at 298.15 K (kcal/mol): -1882.10656897
Atomization enthalpy at 298.15 K (kcal/mol): -1892.775476988
Atomization free energy at 298.15 K (kcal/mol): -1742.104290998