Molecule SMILES: OC1CC1CCOC=O
Rotational constants A, B, C (GHz): 4.90045, 0.58432, 0.55324
Dipole moment mu (Debye): 5.4016
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1940.9768
Zero-point vibrational energy (Hartree): 0.157346
Internal energy at 0 K (Hartree): -460.161594
Internal energy at 298.15 K (Hartree): -460.151813
Enthalpy at 298.15 K (Hartree): -460.150869
Free energy at 298.15 K (Hartree): -460.198038
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1810.0465729551
Atomization energy at 298.15 K (kcal/mol): -1820.7951746161
Atomization enthalpy at 298.15 K (kcal/mol): -1831.4640826341
Atomization free energy at 298.15 K (kcal/mol): -1683.1485654301