Molecule SMILES: CC12CC3(C#C)C1CC23
Rotational constants A, B, C (GHz): 3.84517, 1.30983, 1.11969
Dipole moment mu (Debye): 0.9008
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1132.293
Zero-point vibrational energy (Hartree): 0.158027
Internal energy at 0 K (Hartree): -348.657111
Internal energy at 298.15 K (Hartree): -348.648964
Enthalpy at 298.15 K (Hartree): -348.64802
Free energy at 298.15 K (Hartree): -348.689256
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1903.506508397
Atomization energy at 298.15 K (kcal/mol): -1915.2823422911
Atomization enthalpy at 298.15 K (kcal/mol): -1925.951250309
Atomization free energy at 298.15 K (kcal/mol): -1774.6789106971