Molecule SMILES: CCOC(=N)C1NC1C
Rotational constants A, B, C (GHz): 3.4125, 0.83067, 0.80509
Dipole moment mu (Debye): 2.5024
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1576.3133
Zero-point vibrational energy (Hartree): 0.181876
Internal energy at 0 K (Hartree): -420.399169
Internal energy at 298.15 K (Hartree): -420.389128
Enthalpy at 298.15 K (Hartree): -420.388184
Free energy at 298.15 K (Hartree): -420.434851
Heat capacity at 298.15 K (cal/mol K): 36.191
Atomization energy at 0 K (kcal/mol): -1934.58514664
Atomization energy at 298.15 K (kcal/mol): -1946.947701449
Atomization enthalpy at 298.15 K (kcal/mol): -1958.802601477
Atomization free energy at 298.15 K (kcal/mol): -1793.733848991