Molecule SMILES: C#CC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.43343, 1.73939, 1.6356
Dipole moment mu (Debye): 0.7645
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 844.5931
Zero-point vibrational energy (Hartree): 0.131403
Internal energy at 0 K (Hartree): -309.387969
Internal energy at 298.15 K (Hartree): -309.38146
Enthalpy at 298.15 K (Hartree): -309.380515
Free energy at 298.15 K (Hartree): -309.418319
Heat capacity at 298.15 K (cal/mol K): 26.429
Atomization energy at 0 K (kcal/mol): -1638.808151981
Atomization energy at 298.15 K (kcal/mol): -1648.9455598761
Atomization enthalpy at 298.15 K (kcal/mol): -1657.835479879
Atomization free energy at 298.15 K (kcal/mol): -1531.352255803