Molecule SMILES: CC1COC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.11209, 1.70163, 1.36771
Dipole moment mu (Debye): 1.5839
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1055.606
Zero-point vibrational energy (Hartree): 0.15917
Internal energy at 0 K (Hartree): -385.844713
Internal energy at 298.15 K (Hartree): -385.836292
Enthalpy at 298.15 K (Hartree): -385.835347
Free energy at 298.15 K (Hartree): -385.877408
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1884.5525990521
Atomization energy at 298.15 K (kcal/mol): -1896.155867971
Atomization enthalpy at 298.15 K (kcal/mol): -1906.82414848
Atomization free energy at 298.15 K (kcal/mol): -1755.81410763