Molecule SMILES: CC12C3OC3C1C2C#C
Rotational constants A, B, C (GHz): 2.53429, 1.66358, 1.26552
Dipole moment mu (Debye): 2.6557
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1039.8967
Zero-point vibrational energy (Hartree): 0.133337
Internal energy at 0 K (Hartree): -384.570289
Internal energy at 298.15 K (Hartree): -384.562134
Enthalpy at 298.15 K (Hartree): -384.561189
Free energy at 298.15 K (Hartree): -384.602528
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1712.6916891501
Atomization energy at 298.15 K (kcal/mol): -1722.684769975
Atomization enthalpy at 298.15 K (kcal/mol): -1732.167058474
Atomization free energy at 298.15 K (kcal/mol): -1597.038015396