Molecule SMILES: CC(=NC)NC(=O)OC
Rotational constants A, B, C (GHz): 4.8168, 0.77439, 0.67553
Dipole moment mu (Debye): 0.4787
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1674.8156
Zero-point vibrational energy (Hartree): 0.156692
Internal energy at 0 K (Hartree): -456.39498
Internal energy at 298.15 K (Hartree): -456.383967
Enthalpy at 298.15 K (Hartree): -456.383023
Free energy at 298.15 K (Hartree): -456.434668
Heat capacity at 298.15 K (cal/mol K): 36.398
Atomization energy at 0 K (kcal/mol): -1795.62327859
Atomization energy at 298.15 K (kcal/mol): -1805.598161654
Atomization enthalpy at 298.15 K (kcal/mol): -1816.267069672
Atomization free energy at 298.15 K (kcal/mol): -1670.4007200951