Molecule SMILES: CC1=C(CCC1)CC=O
Rotational constants A, B, C (GHz): 2.65949, 1.12476, 0.88527
Dipole moment mu (Debye): 2.6124
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1372.4359
Zero-point vibrational energy (Hartree): 0.181485
Internal energy at 0 K (Hartree): -387.127418
Internal energy at 298.15 K (Hartree): -387.117726
Enthalpy at 298.15 K (Hartree): -387.116782
Free energy at 298.15 K (Hartree): -387.163199
Heat capacity at 298.15 K (cal/mol K): 34.71
Atomization energy at 0 K (kcal/mol): -2061.609910983
Atomization energy at 298.15 K (kcal/mol): -2074.1927214511
Atomization enthalpy at 298.15 K (kcal/mol): -2086.047621479
Atomization free energy at 298.15 K (kcal/mol): -1921.4369505631