Molecule SMILES: CC12CC(O1)(C=C2)C#C
Rotational constants A, B, C (GHz): 3.95753, 1.29385, 1.14562
Dipole moment mu (Debye): 1.8234
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1098.7443
Zero-point vibrational energy (Hartree): 0.133787
Internal energy at 0 K (Hartree): -384.612892
Internal energy at 298.15 K (Hartree): -384.604885
Enthalpy at 298.15 K (Hartree): -384.60394
Free energy at 298.15 K (Hartree): -384.644873
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1739.425455077
Atomization energy at 298.15 K (kcal/mol): -1749.5114072341
Atomization enthalpy at 298.15 K (kcal/mol): -1758.993695733
Atomization free energy at 298.15 K (kcal/mol): -1623.6098840011