Molecule SMILES: COC(=O)C1OC1C
Rotational constants A, B, C (GHz): 4.52286, 1.26436, 1.17043
Dipole moment mu (Debye): 2.7463
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1072.7771
Zero-point vibrational energy (Hartree): 0.128309
Internal energy at 0 K (Hartree): -420.888176
Internal energy at 298.15 K (Hartree): -420.879542
Enthalpy at 298.15 K (Hartree): -420.878598
Free energy at 298.15 K (Hartree): -420.921907
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1542.6649880551
Atomization energy at 298.15 K (kcal/mol): -1551.467056798
Atomization enthalpy at 298.15 K (kcal/mol): -1560.3576043101
Atomization free energy at 298.15 K (kcal/mol): -1436.56262879