Molecule SMILES: CC12COCC(N1)C2O
Rotational constants A, B, C (GHz): 2.43329, 1.74201, 1.33577
Dipole moment mu (Debye): 1.6446
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1031.3297
Zero-point vibrational energy (Hartree): 0.172394
Internal energy at 0 K (Hartree): -440.260156
Internal energy at 298.15 K (Hartree): -440.252015
Enthalpy at 298.15 K (Hartree): -440.251071
Free energy at 298.15 K (Hartree): -440.292252
Heat capacity at 298.15 K (cal/mol K): 32.485
Atomization energy at 0 K (kcal/mol): -1859.6241765181
Atomization energy at 298.15 K (kcal/mol): -1872.290445683
Atomization enthalpy at 298.15 K (kcal/mol): -1883.552349706
Atomization free energy at 298.15 K (kcal/mol): -1723.2601957281