Molecule SMILES: C#CC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.69523, 1.3547, 1.3387
Dipole moment mu (Debye): 1.1208
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1041.7314
Zero-point vibrational energy (Hartree): 0.161913
Internal energy at 0 K (Hartree): -348.741567
Internal energy at 298.15 K (Hartree): -348.734526
Enthalpy at 298.15 K (Hartree): -348.733582
Free energy at 298.15 K (Hartree): -348.772628
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1956.503408501
Atomization energy at 298.15 K (kcal/mol): -1968.9732673491
Atomization enthalpy at 298.15 K (kcal/mol): -1979.642175367
Atomization free energy at 298.15 K (kcal/mol): -1826.9955910451