Molecule SMILES: CCC1C=C(C)CC1=O
Rotational constants A, B, C (GHz): 3.0549, 1.10116, 0.85857
Dipole moment mu (Debye): 2.6818
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1412.101
Zero-point vibrational energy (Hartree): 0.181185
Internal energy at 0 K (Hartree): -387.138983
Internal energy at 298.15 K (Hartree): -387.129409
Enthalpy at 298.15 K (Hartree): -387.128465
Free energy at 298.15 K (Hartree): -387.173708
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -2068.8670525681
Atomization energy at 298.15 K (kcal/mol): -2081.5239090981
Atomization enthalpy at 298.15 K (kcal/mol): -2093.378809126
Atomization free energy at 298.15 K (kcal/mol): -1928.031442644