Molecule SMILES: CC1CCOC(=O)C1
Rotational constants A, B, C (GHz): 3.37406, 1.70575, 1.19541
Dipole moment mu (Debye): 4.5319
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1007.9655
Zero-point vibrational energy (Hartree): 0.154818
Internal energy at 0 K (Hartree): -384.994326
Internal energy at 298.15 K (Hartree): -384.986599
Enthalpy at 298.15 K (Hartree): -384.985655
Free energy at 298.15 K (Hartree): -385.026499
Heat capacity at 298.15 K (cal/mol K): 28.913
Atomization energy at 0 K (kcal/mol): -1745.6083012541
Atomization energy at 298.15 K (kcal/mol): -1756.7572536571
Atomization enthalpy at 298.15 K (kcal/mol): -1766.833793179
Atomization free energy at 298.15 K (kcal/mol): -1625.413344867