Molecule SMILES: CCC1CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.57053, 1.28244, 0.95107
Dipole moment mu (Debye): 2.6292
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1294.6368
Zero-point vibrational energy (Hartree): 0.182403
Internal energy at 0 K (Hartree): -424.264967
Internal energy at 298.15 K (Hartree): -424.255683
Enthalpy at 298.15 K (Hartree): -424.254739
Free energy at 298.15 K (Hartree): -424.299369
Heat capacity at 298.15 K (cal/mol K): 34.968
Atomization energy at 0 K (kcal/mol): -2011.2472936611
Atomization energy at 298.15 K (kcal/mol): -2024.0855002921
Atomization enthalpy at 298.15 K (kcal/mol): -2035.94040032
Atomization free energy at 298.15 K (kcal/mol): -1869.9529746581