Molecule SMILES: CC1CC(C#C)C1(C)C
Rotational constants A, B, C (GHz): 2.40877, 1.23381, 1.06858
Dipole moment mu (Debye): 0.826
Isotropic polarizability alpha (Bohr^3): 92.05
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1292.1511
Zero-point vibrational energy (Hartree): 0.203011
Internal energy at 0 K (Hartree): -351.127688
Internal energy at 298.15 K (Hartree): -351.117356
Enthalpy at 298.15 K (Hartree): -351.116412
Free energy at 298.15 K (Hartree): -351.162109
Heat capacity at 298.15 K (cal/mol K): 39.844
Atomization energy at 0 K (kcal/mol): -2198.112571262
Atomization energy at 298.15 K (kcal/mol): -2212.0715089671
Atomization enthalpy at 298.15 K (kcal/mol): -2225.112401005
Atomization free energy at 298.15 K (kcal/mol): -2043.971260502