Molecule SMILES: COC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.1998, 1.99872, 1.12478
Dipole moment mu (Debye): 2.7918
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1065.1442
Zero-point vibrational energy (Hartree): 0.151127
Internal energy at 0 K (Hartree): -384.918503
Internal energy at 298.15 K (Hartree): -384.909467
Enthalpy at 298.15 K (Hartree): -384.908523
Free energy at 298.15 K (Hartree): -384.952936
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1698.028686347
Atomization energy at 298.15 K (kcal/mol): -1708.356229469
Atomization enthalpy at 298.15 K (kcal/mol): -1718.432768991
Atomization free energy at 298.15 K (kcal/mol): -1579.2519003001