Molecule SMILES: C#CC1C2CCC1OC2
Rotational constants A, B, C (GHz): 3.10155, 1.42278, 1.38173
Dipole moment mu (Debye): 1.2207
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1027.7216
Zero-point vibrational energy (Hartree): 0.161383
Internal energy at 0 K (Hartree): -385.869584
Internal energy at 298.15 K (Hartree): -385.862099
Enthalpy at 298.15 K (Hartree): -385.861154
Free energy at 298.15 K (Hartree): -385.901242
Heat capacity at 298.15 K (cal/mol K): 30.376
Atomization energy at 0 K (kcal/mol): -1900.159375391
Atomization energy at 298.15 K (kcal/mol): -1912.3499927341
Atomization enthalpy at 298.15 K (kcal/mol): -1923.018273243
Atomization free energy at 298.15 K (kcal/mol): -1770.7701571361