Molecule SMILES: C#CC1=CCC=CC=C1
Rotational constants A, B, C (GHz): 3.48897, 1.23267, 0.98392
Dipole moment mu (Debye): 0.8788
Isotropic polarizability alpha (Bohr^3): 93.15
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1196.1479
Zero-point vibrational energy (Hartree): 0.136651
Internal energy at 0 K (Hartree): -347.543339
Internal energy at 298.15 K (Hartree): -347.535465
Enthalpy at 298.15 K (Hartree): -347.534521
Free energy at 298.15 K (Hartree): -347.575416
Heat capacity at 298.15 K (cal/mol K): 31.096
Atomization energy at 0 K (kcal/mol): -1832.456174363
Atomization energy at 298.15 K (kcal/mol): -1842.6262127261
Atomization enthalpy at 298.15 K (kcal/mol): -1852.109128734
Atomization free energy at 298.15 K (kcal/mol): -1716.9568678231