Molecule SMILES: OC1(COC1=N)C=O
Rotational constants A, B, C (GHz): 3.32332, 1.74777, 1.57246
Dipole moment mu (Debye): 2.737
Isotropic polarizability alpha (Bohr^3): 56.47
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 836.0531
Zero-point vibrational energy (Hartree): 0.094142
Internal energy at 0 K (Hartree): -435.731087
Internal energy at 298.15 K (Hartree): -435.723769
Enthalpy at 298.15 K (Hartree): -435.722825
Free energy at 298.15 K (Hartree): -435.762882
Heat capacity at 298.15 K (cal/mol K): 26.367
Atomization energy at 0 K (kcal/mol): -1295.8286753241
Atomization energy at 298.15 K (kcal/mol): -1302.79026017
Atomization enthalpy at 298.15 K (kcal/mol): -1309.901819667
Atomization free energy at 298.15 K (kcal/mol): -1208.259794374