Molecule SMILES: CC(=N)NC(=O)COC
Rotational constants A, B, C (GHz): 2.61762, 1.03197, 0.80516
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1455.2954
Zero-point vibrational energy (Hartree): 0.158005
Internal energy at 0 K (Hartree): -456.377137
Internal energy at 298.15 K (Hartree): -456.366982
Enthalpy at 298.15 K (Hartree): -456.366038
Free energy at 298.15 K (Hartree): -456.413236
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1784.4266355031
Atomization energy at 298.15 K (kcal/mol): -1794.9399212891
Atomization enthalpy at 298.15 K (kcal/mol): -1805.6088293071
Atomization free energy at 298.15 K (kcal/mol): -1656.951947207