Molecule SMILES: CC1=NCCC(O)CO1
Rotational constants A, B, C (GHz): 3.03917, 1.21302, 0.92922
Dipole moment mu (Debye): 1.9427
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1280.9976
Zero-point vibrational energy (Hartree): 0.171004
Internal energy at 0 K (Hartree): -440.296647
Internal energy at 298.15 K (Hartree): -440.287533
Enthalpy at 298.15 K (Hartree): -440.286589
Free energy at 298.15 K (Hartree): -440.330441
Heat capacity at 298.15 K (cal/mol K): 34.227
Atomization energy at 0 K (kcal/mol): -1882.5226074371
Atomization energy at 298.15 K (kcal/mol): -1894.5783103451
Atomization enthalpy at 298.15 K (kcal/mol): -1905.840214368
Atomization free energy at 298.15 K (kcal/mol): -1747.224136929