Molecule SMILES: O=CN(CC1CO1)C=O
Rotational constants A, B, C (GHz): 3.34645, 0.97428, 0.81311
Dipole moment mu (Debye): 6.7155
Isotropic polarizability alpha (Bohr^3): 68.0
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1364.6479
Zero-point vibrational energy (Hartree): 0.122207
Internal energy at 0 K (Hartree): -475.02741
Internal energy at 298.15 K (Hartree): -475.01838
Enthalpy at 298.15 K (Hartree): -475.017436
Free energy at 298.15 K (Hartree): -475.062565
Heat capacity at 298.15 K (cal/mol K): 30.822
Atomization energy at 0 K (kcal/mol): -1577.583353869
Atomization energy at 298.15 K (kcal/mol): -1586.136929048
Atomization enthalpy at 298.15 K (kcal/mol): -1595.026849051
Atomization free energy at 298.15 K (kcal/mol): -1469.624822982