Molecule SMILES: CC1C(C)(O)C1(C)C#C
Rotational constants A, B, C (GHz): 2.05568, 1.4173, 1.18461
Dipole moment mu (Debye): 1.7141
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1206.9224
Zero-point vibrational energy (Hartree): 0.177874
Internal energy at 0 K (Hartree): -387.053059
Internal energy at 298.15 K (Hartree): -387.042147
Enthalpy at 298.15 K (Hartree): -387.041203
Free energy at 298.15 K (Hartree): -387.08787
Heat capacity at 298.15 K (cal/mol K): 40.785
Atomization energy at 0 K (kcal/mol): -2014.9489692521
Atomization energy at 298.15 K (kcal/mol): -2026.7662187401
Atomization enthalpy at 298.15 K (kcal/mol): -2038.621118768
Atomization free energy at 298.15 K (kcal/mol): -1874.1673251021