Molecule SMILES: O=C1C=CCC1CC#C
Rotational constants A, B, C (GHz): 3.43659, 1.1768, 0.91513
Dipole moment mu (Debye): 3.816
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1242.2777
Zero-point vibrational energy (Hartree): 0.135097
Internal energy at 0 K (Hartree): -384.690953
Internal energy at 298.15 K (Hartree): -384.68241
Enthalpy at 298.15 K (Hartree): -384.681466
Free energy at 298.15 K (Hartree): -384.725056
Heat capacity at 298.15 K (cal/mol K): 31.569
Atomization energy at 0 K (kcal/mol): -1788.409435126
Atomization energy at 298.15 K (kcal/mol): -1798.159042459
Atomization enthalpy at 298.15 K (kcal/mol): -1807.641958467
Atomization free energy at 298.15 K (kcal/mol): -1673.9254381481