Molecule SMILES: CCC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.104, 2.61951, 1.72051
Dipole moment mu (Debye): 2.8513
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 787.0855
Zero-point vibrational energy (Hartree): 0.147133
Internal energy at 0 K (Hartree): -309.72711
Internal energy at 298.15 K (Hartree): -309.719431
Enthalpy at 298.15 K (Hartree): -309.718487
Free energy at 298.15 K (Hartree): -309.758691
Heat capacity at 298.15 K (cal/mol K): 28.076
Atomization energy at 0 K (kcal/mol): -1618.451760021
Atomization energy at 298.15 K (kcal/mol): -1628.742280112
Atomization enthalpy at 298.15 K (kcal/mol): -1638.226451138
Atomization free energy at 298.15 K (kcal/mol): -1507.268460383