Molecule SMILES: CC12OC3(C#C)C1CC23
Rotational constants A, B, C (GHz): 3.72176, 1.37755, 1.15316
Dipole moment mu (Debye): 1.9061
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1081.8584
Zero-point vibrational energy (Hartree): 0.133624
Internal energy at 0 K (Hartree): -384.571745
Internal energy at 298.15 K (Hartree): -384.563775
Enthalpy at 298.15 K (Hartree): -384.56283
Free energy at 298.15 K (Hartree): -384.603829
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1713.6053422541
Atomization energy at 298.15 K (kcal/mol): -1723.714512244
Atomization enthalpy at 298.15 K (kcal/mol): -1733.196800743
Atomization free energy at 298.15 K (kcal/mol): -1597.854404605