Molecule SMILES: CC12COC1(CN2)C=O
Rotational constants A, B, C (GHz): 2.27801, 1.5516, 1.46535
Dipole moment mu (Debye): 3.0237
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1025.1718
Zero-point vibrational energy (Hartree): 0.146083
Internal energy at 0 K (Hartree): -439.047836
Internal energy at 298.15 K (Hartree): -439.039208
Enthalpy at 298.15 K (Hartree): -439.038263
Free energy at 298.15 K (Hartree): -439.081212
Heat capacity at 298.15 K (cal/mol K): 31.962
Atomization energy at 0 K (kcal/mol): -1726.7340855521
Atomization energy at 298.15 K (kcal/mol): -1737.317652346
Atomization enthalpy at 298.15 K (kcal/mol): -1747.39293685
Atomization free energy at 298.15 K (kcal/mol): -1604.544278054