Molecule SMILES: CC1(COC=N1)C1CN1
Rotational constants A, B, C (GHz): 3.33095, 1.19396, 1.16866
Dipole moment mu (Debye): 1.5036
Isotropic polarizability alpha (Bohr^3): 75.18
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1141.7465
Zero-point vibrational energy (Hartree): 0.160528
Internal energy at 0 K (Hartree): -419.189805
Internal energy at 298.15 K (Hartree): -419.181398
Enthalpy at 298.15 K (Hartree): -419.180454
Free energy at 298.15 K (Hartree): -419.223547
Heat capacity at 298.15 K (cal/mol K): 31.488
Atomization energy at 0 K (kcal/mol): -1803.549972278
Atomization energy at 298.15 K (kcal/mol): -1815.160771305
Atomization enthalpy at 298.15 K (kcal/mol): -1825.829679323
Atomization free energy at 298.15 K (kcal/mol): -1674.852268941