Molecule SMILES: OC1C(=N)NC11COC1
Rotational constants A, B, C (GHz): 3.32479, 1.25912, 1.07229
Dipole moment mu (Debye): 2.6294
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1129.5445
Zero-point vibrational energy (Hartree): 0.135573
Internal energy at 0 K (Hartree): -455.103029
Internal energy at 298.15 K (Hartree): -455.094518
Enthalpy at 298.15 K (Hartree): -455.093574
Free energy at 298.15 K (Hartree): -455.136526
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1612.764018445
Atomization energy at 298.15 K (kcal/mol): -1622.531823539
Atomization enthalpy at 298.15 K (kcal/mol): -1632.014739547
Atomization free energy at 298.15 K (kcal/mol): -1497.0275135031