Molecule SMILES: CC1=NCC2OC2CO1
Rotational constants A, B, C (GHz): 3.40116, 1.36294, 1.06314
Dipole moment mu (Debye): 1.2102
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1131.5169
Zero-point vibrational energy (Hartree): 0.148284
Internal energy at 0 K (Hartree): -439.071046
Internal energy at 298.15 K (Hartree): -439.062987
Enthalpy at 298.15 K (Hartree): -439.062043
Free energy at 298.15 K (Hartree): -439.103687
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1741.2985694421
Atomization energy at 298.15 K (kcal/mol): -1752.2391888571
Atomization enthalpy at 298.15 K (kcal/mol): -1762.31510087
Atomization free energy at 298.15 K (kcal/mol): -1618.647542829