Molecule SMILES: CC1=NCC(O)CCO1
Rotational constants A, B, C (GHz): 3.19525, 1.1851, 0.91626
Dipole moment mu (Debye): 1.0867
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1290.1831
Zero-point vibrational energy (Hartree): 0.170949
Internal energy at 0 K (Hartree): -440.297836
Internal energy at 298.15 K (Hartree): -440.288723
Enthalpy at 298.15 K (Hartree): -440.287779
Free energy at 298.15 K (Hartree): -440.331688
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1883.2687156381
Atomization energy at 298.15 K (kcal/mol): -1895.325046055
Atomization enthalpy at 298.15 K (kcal/mol): -1906.586950078
Atomization free energy at 298.15 K (kcal/mol): -1748.006640652