Molecule SMILES: CC1=C(CCC1)C#C
Rotational constants A, B, C (GHz): 3.14595, 1.77416, 1.17227
Dipole moment mu (Debye): 0.8858
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1033.9859
Zero-point vibrational energy (Hartree): 0.153292
Internal energy at 0 K (Hartree): -310.669635
Internal energy at 298.15 K (Hartree): -310.661349
Enthalpy at 298.15 K (Hartree): -310.660405
Free energy at 298.15 K (Hartree): -310.702076
Heat capacity at 298.15 K (cal/mol K): 31.045
Atomization energy at 0 K (kcal/mol): -1815.2134820611
Atomization energy at 298.15 K (kcal/mol): -1826.012911951
Atomization enthalpy at 298.15 K (kcal/mol): -1836.089451473
Atomization free energy at 298.15 K (kcal/mol): -1695.69874543