Molecule SMILES: CC1CC(CC#C)C1
Rotational constants A, B, C (GHz): 5.67101, 0.97946, 0.90111
Dipole moment mu (Debye): 0.7913
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1325.9314
Zero-point vibrational energy (Hartree): 0.175833
Internal energy at 0 K (Hartree): -311.833902
Internal energy at 298.15 K (Hartree): -311.825093
Enthalpy at 298.15 K (Hartree): -311.824148
Free energy at 298.15 K (Hartree): -311.867421
Heat capacity at 298.15 K (cal/mol K): 33.072
Atomization energy at 0 K (kcal/mol): -1917.9498830501
Atomization energy at 298.15 K (kcal/mol): -1930.198231221
Atomization enthalpy at 298.15 K (kcal/mol): -1941.460135244
Atomization free energy at 298.15 K (kcal/mol): -1785.740639349