Molecule SMILES: CC1=NCCC(CO)O1
Rotational constants A, B, C (GHz): 2.46834, 1.30484, 0.89719
Dipole moment mu (Debye): 0.7504
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1310.8731
Zero-point vibrational energy (Hartree): 0.171378
Internal energy at 0 K (Hartree): -440.310363
Internal energy at 298.15 K (Hartree): -440.301234
Enthalpy at 298.15 K (Hartree): -440.30029
Free energy at 298.15 K (Hartree): -440.344403
Heat capacity at 298.15 K (cal/mol K): 33.903
Atomization energy at 0 K (kcal/mol): -1891.1295208811
Atomization energy at 298.15 K (kcal/mol): -1903.1758111541
Atomization enthalpy at 298.15 K (kcal/mol): -1914.437715177
Atomization free energy at 298.15 K (kcal/mol): -1755.9854175871