Molecule SMILES: O=CCC1CC=CC1
Rotational constants A, B, C (GHz): 5.24975, 1.14683, 0.99534
Dipole moment mu (Debye): 2.6667
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1156.8468
Zero-point vibrational energy (Hartree): 0.153697
Internal energy at 0 K (Hartree): -347.827313
Internal energy at 298.15 K (Hartree): -347.819386
Enthalpy at 298.15 K (Hartree): -347.818441
Free energy at 298.15 K (Hartree): -347.860752
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1777.4819934
Atomization energy at 298.15 K (kcal/mol): -1788.506071512
Atomization enthalpy at 298.15 K (kcal/mol): -1798.581983525
Atomization free energy at 298.15 K (kcal/mol): -1658.337487079