Molecule SMILES: O=C1CC=CCC1C#C
Rotational constants A, B, C (GHz): 1.95951, 1.7342, 1.3215
Dipole moment mu (Debye): 2.5531
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1054.1384
Zero-point vibrational energy (Hartree): 0.135449
Internal energy at 0 K (Hartree): -384.687158
Internal energy at 298.15 K (Hartree): -384.678846
Enthalpy at 298.15 K (Hartree): -384.677901
Free energy at 298.15 K (Hartree): -384.720255
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1786.0280384711
Atomization energy at 298.15 K (kcal/mol): -1795.922600383
Atomization enthalpy at 298.15 K (kcal/mol): -1805.404888882
Atomization free energy at 298.15 K (kcal/mol): -1670.912767439