Molecule SMILES: CC(=N)OC(=O)C1CN1
Rotational constants A, B, C (GHz): 4.33162, 0.89828, 0.85421
Dipole moment mu (Debye): 3.3526
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1390.3328
Zero-point vibrational energy (Hartree): 0.13488
Internal energy at 0 K (Hartree): -455.154902
Internal energy at 298.15 K (Hartree): -455.145718
Enthalpy at 298.15 K (Hartree): -455.144774
Free energy at 298.15 K (Hartree): -455.190193
Heat capacity at 298.15 K (cal/mol K): 32.12
Atomization energy at 0 K (kcal/mol): -1645.314792802
Atomization energy at 298.15 K (kcal/mol): -1654.660284339
Atomization enthalpy at 298.15 K (kcal/mol): -1664.143200347
Atomization free energy at 298.15 K (kcal/mol): -1530.704039006