Molecule SMILES: CC1(C)CC1C(O)C#C
Rotational constants A, B, C (GHz): 2.94891, 0.9941, 0.88391
Dipole moment mu (Debye): 1.3357
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1416.7082
Zero-point vibrational energy (Hartree): 0.178877
Internal energy at 0 K (Hartree): -387.043241
Internal energy at 298.15 K (Hartree): -387.032635
Enthalpy at 298.15 K (Hartree): -387.031691
Free energy at 298.15 K (Hartree): -387.078733
Heat capacity at 298.15 K (cal/mol K): 39.351
Atomization energy at 0 K (kcal/mol): -2008.7880858901
Atomization energy at 298.15 K (kcal/mol): -2020.7973531321
Atomization enthalpy at 298.15 K (kcal/mol): -2032.65225316
Atomization free energy at 298.15 K (kcal/mol): -1868.4337753691