Molecule SMILES: CC1=NCC(O)CO1
Rotational constants A, B, C (GHz): 4.89116, 1.46661, 1.1822
Dipole moment mu (Debye): 2.3441
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1006.9863
Zero-point vibrational energy (Hartree): 0.142545
Internal energy at 0 K (Hartree): -401.017444
Internal energy at 298.15 K (Hartree): -401.009452
Enthalpy at 298.15 K (Hartree): -401.008508
Free energy at 298.15 K (Hartree): -401.049659
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1611.510882972
Atomization energy at 298.15 K (kcal/mol): -1621.604365237
Atomization enthalpy at 298.15 K (kcal/mol): -1631.087908754
Atomization free energy at 298.15 K (kcal/mol): -1497.71965593