Molecule SMILES: CC1(CC#C)CC2CC12
Rotational constants A, B, C (GHz): 3.65865, 1.07935, 1.01244
Dipole moment mu (Debye): 0.6782
Isotropic polarizability alpha (Bohr^3): 87.63
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1268.2389
Zero-point vibrational energy (Hartree): 0.181181
Internal energy at 0 K (Hartree): -349.896232
Internal energy at 298.15 K (Hartree): -349.887189
Enthalpy at 298.15 K (Hartree): -349.886245
Free energy at 298.15 K (Hartree): -349.929549
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -2053.214468072
Atomization energy at 298.15 K (kcal/mol): -2066.2051593901
Atomization enthalpy at 298.15 K (kcal/mol): -2078.060059418
Atomization free energy at 298.15 K (kcal/mol): -1911.7513491481