Molecule SMILES: C#CCC1CCC=C1
Rotational constants A, B, C (GHz): 5.4547, 1.19142, 1.02619
Dipole moment mu (Debye): 0.8005
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1145.0066
Zero-point vibrational energy (Hartree): 0.153908
Internal energy at 0 K (Hartree): -310.650382
Internal energy at 298.15 K (Hartree): -310.642456
Enthalpy at 298.15 K (Hartree): -310.641512
Free energy at 298.15 K (Hartree): -310.682983
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1803.132051284
Atomization energy at 298.15 K (kcal/mol): -1814.157384414
Atomization enthalpy at 298.15 K (kcal/mol): -1824.233923936
Atomization free energy at 298.15 K (kcal/mol): -1683.717716093