Molecule SMILES: CC1=NCC2(O1)COC2
Rotational constants A, B, C (GHz): 3.98813, 1.14028, 1.03191
Dipole moment mu (Debye): 0.9412
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1198.189
Zero-point vibrational energy (Hartree): 0.147663
Internal energy at 0 K (Hartree): -439.088752
Internal energy at 298.15 K (Hartree): -439.080462
Enthalpy at 298.15 K (Hartree): -439.079518
Free energy at 298.15 K (Hartree): -439.122388
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1752.409243796
Atomization energy at 298.15 K (kcal/mol): -1763.2049086321
Atomization enthalpy at 298.15 K (kcal/mol): -1773.280820645
Atomization free energy at 298.15 K (kcal/mol): -1630.382588638