Molecule SMILES: CC12CC(O1)C=C2C#C
Rotational constants A, B, C (GHz): 2.99099, 1.51263, 1.18268
Dipole moment mu (Debye): 1.5397
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1061.9228
Zero-point vibrational energy (Hartree): 0.134527
Internal energy at 0 K (Hartree): -384.62302
Internal energy at 298.15 K (Hartree): -384.615024
Enthalpy at 298.15 K (Hartree): -384.61408
Free energy at 298.15 K (Hartree): -384.655192
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1745.780866229
Atomization energy at 298.15 K (kcal/mol): -1755.8737209851
Atomization enthalpy at 298.15 K (kcal/mol): -1765.356636993
Atomization free energy at 298.15 K (kcal/mol): -1630.085149372