Molecule SMILES: O=C1CC=CC(C1)C#C
Rotational constants A, B, C (GHz): 2.30578, 1.52023, 1.1433
Dipole moment mu (Debye): 2.7863
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1111.1614
Zero-point vibrational energy (Hartree): 0.135353
Internal energy at 0 K (Hartree): -384.686704
Internal energy at 298.15 K (Hartree): -384.67839
Enthalpy at 298.15 K (Hartree): -384.677446
Free energy at 298.15 K (Hartree): -384.720085
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1785.7431493851
Atomization energy at 298.15 K (kcal/mol): -1795.6364562791
Atomization enthalpy at 298.15 K (kcal/mol): -1805.119372287
Atomization free energy at 298.15 K (kcal/mol): -1670.806090909