Molecule SMILES: CC1(CC1)CC#C
Rotational constants A, B, C (GHz): 4.95298, 1.75372, 1.60123
Dipole moment mu (Debye): 0.5832
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 841.543
Zero-point vibrational energy (Hartree): 0.146566
Internal energy at 0 K (Hartree): -272.54227
Internal energy at 298.15 K (Hartree): -272.534451
Enthalpy at 298.15 K (Hartree): -272.533507
Free energy at 298.15 K (Hartree): -272.573883
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1639.138849224
Atomization energy at 298.15 K (kcal/mol): -1649.342145564
Atomization enthalpy at 298.15 K (kcal/mol): -1658.82631659
Atomization free energy at 298.15 K (kcal/mol): -1528.2316535461