Molecule SMILES: C1CC2NC2COC=N1
Rotational constants A, B, C (GHz): 2.40305, 1.71928, 1.10654
Dipole moment mu (Debye): 1.9913
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1097.4351
Zero-point vibrational energy (Hartree): 0.162283
Internal energy at 0 K (Hartree): -419.174109
Internal energy at 298.15 K (Hartree): -419.166385
Enthalpy at 298.15 K (Hartree): -419.165441
Free energy at 298.15 K (Hartree): -419.206331
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1793.700591014
Atomization energy at 298.15 K (kcal/mol): -1805.739978688
Atomization enthalpy at 298.15 K (kcal/mol): -1816.408886706
Atomization free energy at 298.15 K (kcal/mol): -1664.049073997