Molecule SMILES: CC1NC11COC(=N)C1
Rotational constants A, B, C (GHz): 3.50162, 1.09425, 1.0217
Dipole moment mu (Debye): 2.2744
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1244.7125
Zero-point vibrational energy (Hartree): 0.160341
Internal energy at 0 K (Hartree): -419.206801
Internal energy at 298.15 K (Hartree): -419.198367
Enthalpy at 298.15 K (Hartree): -419.197423
Free energy at 298.15 K (Hartree): -419.2401
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1814.215115242
Atomization energy at 298.15 K (kcal/mol): -1825.8089715261
Atomization enthalpy at 298.15 K (kcal/mol): -1836.477879544
Atomization free energy at 298.15 K (kcal/mol): -1685.239425418