Molecule SMILES: CNC(=N)C1OCCO1
Rotational constants A, B, C (GHz): 3.21154, 1.17113, 0.99157
Dipole moment mu (Debye): 2.9923
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1251.7272
Zero-point vibrational energy (Hartree): 0.16044
Internal energy at 0 K (Hartree): -456.345242
Internal energy at 298.15 K (Hartree): -456.336052
Enthalpy at 298.15 K (Hartree): -456.335108
Free energy at 298.15 K (Hartree): -456.380233
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1764.412235948
Atomization energy at 298.15 K (kcal/mol): -1775.531067919
Atomization enthalpy at 298.15 K (kcal/mol): -1786.199975937
Atomization free energy at 298.15 K (kcal/mol): -1636.24226768