Molecule SMILES: O=CCC1CC1CC#C
Rotational constants A, B, C (GHz): 5.64238, 0.62355, 0.59679
Dipole moment mu (Debye): 2.1863
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1816.7938
Zero-point vibrational energy (Hartree): 0.156258
Internal energy at 0 K (Hartree): -385.849625
Internal energy at 298.15 K (Hartree): -385.839752
Enthalpy at 298.15 K (Hartree): -385.838807
Free energy at 298.15 K (Hartree): -385.885839
Heat capacity at 298.15 K (cal/mol K): 35.103
Atomization energy at 0 K (kcal/mol): -1887.6349232601
Atomization energy at 298.15 K (kcal/mol): -1898.327049111
Atomization enthalpy at 298.15 K (kcal/mol): -1908.99532962
Atomization free energy at 298.15 K (kcal/mol): -1761.104636009