Molecule SMILES: CC#CC1(C)C2CC1C2
Rotational constants A, B, C (GHz): 3.35793, 1.05437, 0.89529
Dipole moment mu (Debye): 0.2774
Isotropic polarizability alpha (Bohr^3): 93.04
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 1396.648
Zero-point vibrational energy (Hartree): 0.181832
Internal energy at 0 K (Hartree): -349.882003
Internal energy at 298.15 K (Hartree): -349.872673
Enthalpy at 298.15 K (Hartree): -349.871728
Free energy at 298.15 K (Hartree): -349.917249
Heat capacity at 298.15 K (cal/mol K): 34.87
Atomization energy at 0 K (kcal/mol): -2044.285642511
Atomization energy at 298.15 K (kcal/mol): -2057.0962387461
Atomization enthalpy at 298.15 K (kcal/mol): -2068.950511265
Atomization free energy at 298.15 K (kcal/mol): -1904.0329884481