Molecule SMILES: CC#CC1=CC2CC2C1
Rotational constants A, B, C (GHz): 5.70071, 0.77404, 0.72887
Dipole moment mu (Debye): 0.2439
Isotropic polarizability alpha (Bohr^3): 96.95
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1610.8992
Zero-point vibrational energy (Hartree): 0.159533
Internal energy at 0 K (Hartree): -348.740325
Internal energy at 298.15 K (Hartree): -348.731546
Enthalpy at 298.15 K (Hartree): -348.730602
Free energy at 298.15 K (Hartree): -348.775464
Heat capacity at 298.15 K (cal/mol K): 32.436
Atomization energy at 0 K (kcal/mol): -1955.724042323
Atomization energy at 298.15 K (kcal/mol): -1967.1032905291
Atomization enthalpy at 298.15 K (kcal/mol): -1977.772198547
Atomization free energy at 298.15 K (kcal/mol): -1828.7752065691