Molecule SMILES: CC12OC3C1C(C=O)C23
Rotational constants A, B, C (GHz): 3.10036, 1.59313, 1.23029
Dipole moment mu (Debye): 2.3371
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1009.217
Zero-point vibrational energy (Hartree): 0.133851
Internal energy at 0 K (Hartree): -421.744867
Internal energy at 298.15 K (Hartree): -421.737015
Enthalpy at 298.15 K (Hartree): -421.736071
Free energy at 298.15 K (Hartree): -421.777332
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1685.5651025891
Atomization energy at 298.15 K (kcal/mol): -1695.7476911321
Atomization enthalpy at 298.15 K (kcal/mol): -1705.23060714
Atomization free energy at 298.15 K (kcal/mol): -1569.7972221971