Molecule SMILES: N=COC1(COC1)C=O
Rotational constants A, B, C (GHz): 2.62105, 1.27643, 1.00664
Dipole moment mu (Debye): 2.8174
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0502
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1180.4146
Zero-point vibrational energy (Hartree): 0.122017
Internal energy at 0 K (Hartree): -474.989794
Internal energy at 298.15 K (Hartree): -474.981014
Enthalpy at 298.15 K (Hartree): -474.980069
Free energy at 298.15 K (Hartree): -475.024088
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1553.9789753251
Atomization energy at 298.15 K (kcal/mol): -1562.689427754
Atomization enthalpy at 298.15 K (kcal/mol): -1571.578720248
Atomization free energy at 298.15 K (kcal/mol): -1445.480159189