Molecule SMILES: CN=C1OC(C)(C)C1N
Rotational constants A, B, C (GHz): 2.47302, 1.22367, 1.01746
Dipole moment mu (Debye): 1.3376
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1307.6172
Zero-point vibrational energy (Hartree): 0.180408
Internal energy at 0 K (Hartree): -420.411086
Internal energy at 298.15 K (Hartree): -420.400434
Enthalpy at 298.15 K (Hartree): -420.39949
Free energy at 298.15 K (Hartree): -420.446738
Heat capacity at 298.15 K (cal/mol K): 38.179
Atomization energy at 0 K (kcal/mol): -1942.0631713931
Atomization energy at 298.15 K (kcal/mol): -1954.042318203
Atomization enthalpy at 298.15 K (kcal/mol): -1965.897218231
Atomization free energy at 298.15 K (kcal/mol): -1801.193048474