Molecule SMILES: CC1CC(C)C1CC#C
Rotational constants A, B, C (GHz): 2.55232, 1.11753, 0.93199
Dipole moment mu (Debye): 0.7336
Isotropic polarizability alpha (Bohr^3): 90.9
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1381.0315
Zero-point vibrational energy (Hartree): 0.204114
Internal energy at 0 K (Hartree): -351.118746
Internal energy at 298.15 K (Hartree): -351.108591
Enthalpy at 298.15 K (Hartree): -351.107647
Free energy at 298.15 K (Hartree): -351.153621
Heat capacity at 298.15 K (cal/mol K): 38.555
Atomization energy at 0 K (kcal/mol): -2192.501385784
Atomization energy at 298.15 K (kcal/mol): -2206.5713925821
Atomization enthalpy at 298.15 K (kcal/mol): -2219.61228462
Atomization free energy at 298.15 K (kcal/mol): -2038.64496411