Molecule SMILES: CCC1(CC1)CC#C
Rotational constants A, B, C (GHz): 2.56446, 1.63607, 1.20968
Dipole moment mu (Debye): 0.5547
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1089.3043
Zero-point vibrational energy (Hartree): 0.175129
Internal energy at 0 K (Hartree): -311.829731
Internal energy at 298.15 K (Hartree): -311.820601
Enthalpy at 298.15 K (Hartree): -311.819657
Free energy at 298.15 K (Hartree): -311.863459
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -1915.332543011
Atomization energy at 298.15 K (kcal/mol): -1927.3794607931
Atomization enthalpy at 298.15 K (kcal/mol): -1938.641992325
Atomization free energy at 298.15 K (kcal/mol): -1783.254448691