Molecule SMILES: CC1(C)CCC1C#C
Rotational constants A, B, C (GHz): 2.89115, 1.6884, 1.41409
Dipole moment mu (Debye): 0.7184
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1001.1946
Zero-point vibrational energy (Hartree): 0.175154
Internal energy at 0 K (Hartree): -311.837301
Internal energy at 298.15 K (Hartree): -311.828423
Enthalpy at 298.15 K (Hartree): -311.827479
Free energy at 298.15 K (Hartree): -311.870023
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1920.0827861411
Atomization energy at 298.15 K (kcal/mol): -1932.287836191
Atomization enthalpy at 298.15 K (kcal/mol): -1943.550367723
Atomization free energy at 298.15 K (kcal/mol): -1787.373417767