Molecule SMILES: CC12CC(C)(C1)C2C#C
Rotational constants A, B, C (GHz): 1.94299, 1.78919, 1.11705
Dipole moment mu (Debye): 0.6258
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1183.3747
Zero-point vibrational energy (Hartree): 0.180666
Internal energy at 0 K (Hartree): -349.890518
Internal energy at 298.15 K (Hartree): -349.881285
Enthalpy at 298.15 K (Hartree): -349.880341
Free energy at 298.15 K (Hartree): -349.923741
Heat capacity at 298.15 K (cal/mol K): 36.305
Atomization energy at 0 K (kcal/mol): -2049.628881646
Atomization energy at 298.15 K (kcal/mol): -2062.5003462541
Atomization enthalpy at 298.15 K (kcal/mol): -2074.355246282
Atomization free energy at 298.15 K (kcal/mol): -1908.1067768761