Molecule SMILES: CCC1CCC1OC=O
Rotational constants A, B, C (GHz): 2.61022, 0.95562, 0.7545
Dipole moment mu (Debye): 3.8835
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1546.1753
Zero-point vibrational energy (Hartree): 0.181328
Internal energy at 0 K (Hartree): -424.24572
Internal energy at 298.15 K (Hartree): -424.23603
Enthalpy at 298.15 K (Hartree): -424.235086
Free energy at 298.15 K (Hartree): -424.281329
Heat capacity at 298.15 K (cal/mol K): 34.778
Atomization energy at 0 K (kcal/mol): -1999.1696279381
Atomization energy at 298.15 K (kcal/mol): -2011.7530659151
Atomization enthalpy at 298.15 K (kcal/mol): -2023.6079659431
Atomization free energy at 298.15 K (kcal/mol): -1858.6327122981