Molecule SMILES: N=COC1COCC1=O
Rotational constants A, B, C (GHz): 3.52702, 1.10411, 0.87934
Dipole moment mu (Debye): 2.8093
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1265.3593
Zero-point vibrational energy (Hartree): 0.123451
Internal energy at 0 K (Hartree): -475.024516
Internal energy at 298.15 K (Hartree): -475.016081
Enthalpy at 298.15 K (Hartree): -475.015137
Free energy at 298.15 K (Hartree): -475.058582
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1575.7673428231
Atomization energy at 298.15 K (kcal/mol): -1584.694285857
Atomization enthalpy at 298.15 K (kcal/mol): -1593.58420586
Atomization free energy at 298.15 K (kcal/mol): -1467.125454635