Molecule SMILES: N=C1OC2(COC12)C=O
Rotational constants A, B, C (GHz): 2.56693, 1.64544, 1.16014
Dipole moment mu (Debye): 2.5784
Isotropic polarizability alpha (Bohr^3): 64.58
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1017.5377
Zero-point vibrational energy (Hartree): 0.099705
Internal energy at 0 K (Hartree): -473.784079
Internal energy at 298.15 K (Hartree): -473.776562
Enthalpy at 298.15 K (Hartree): -473.775618
Free energy at 298.15 K (Hartree): -473.816586
Heat capacity at 298.15 K (cal/mol K): 27.358
Atomization energy at 0 K (kcal/mol): -1425.2335813041
Atomization energy at 298.15 K (kcal/mol): -1432.9594721121
Atomization enthalpy at 298.15 K (kcal/mol): -1440.663400105
Atomization free energy at 298.15 K (kcal/mol): -1328.984368357