Molecule SMILES: OC1C(C=O)C1C1CN1
Rotational constants A, B, C (GHz): 2.25455, 1.22187, 0.92278
Dipole moment mu (Debye): 3.9105
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1289.7675
Zero-point vibrational energy (Hartree): 0.146593
Internal energy at 0 K (Hartree): -439.037729
Internal energy at 298.15 K (Hartree): -439.028701
Enthalpy at 298.15 K (Hartree): -439.027757
Free energy at 298.15 K (Hartree): -439.072403
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1720.3918520891
Atomization energy at 298.15 K (kcal/mol): -1730.7244152831
Atomization enthalpy at 298.15 K (kcal/mol): -1740.800327296
Atomization free energy at 298.15 K (kcal/mol): -1599.0165512731