Molecule SMILES: CC12C=CCC1C2C#C
Rotational constants A, B, C (GHz): 2.30651, 1.64297, 1.31001
Dipole moment mu (Debye): 0.9003
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1074.8245
Zero-point vibrational energy (Hartree): 0.158572
Internal energy at 0 K (Hartree): -348.725215
Internal energy at 298.15 K (Hartree): -348.716762
Enthalpy at 298.15 K (Hartree): -348.715817
Free energy at 298.15 K (Hartree): -348.757727
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1946.242381333
Atomization energy at 298.15 K (kcal/mol): -1957.8261974731
Atomization enthalpy at 298.15 K (kcal/mol): -1968.494477982
Atomization free energy at 298.15 K (kcal/mol): -1817.645079436