Molecule SMILES: CC1(CC1)CCC#C
Rotational constants A, B, C (GHz): 4.77296, 0.98041, 0.91249
Dipole moment mu (Debye): 0.8431
Isotropic polarizability alpha (Bohr^3): 81.29
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1324.977
Zero-point vibrational energy (Hartree): 0.175113
Internal energy at 0 K (Hartree): -311.830363
Internal energy at 298.15 K (Hartree): -311.821216
Enthalpy at 298.15 K (Hartree): -311.820272
Free energy at 298.15 K (Hartree): -311.864148
Heat capacity at 298.15 K (cal/mol K): 34.285
Atomization energy at 0 K (kcal/mol): -1915.729128699
Atomization energy at 298.15 K (kcal/mol): -1927.7653788281
Atomization enthalpy at 298.15 K (kcal/mol): -1939.02791036
Atomization free energy at 298.15 K (kcal/mol): -1783.686802392