Molecule SMILES: c1c(con1)NCCO
Rotational constants A, B, C (GHz): 5.55122, 0.74837, 0.68168
Dipole moment mu (Debye): 5.3508
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1583.9208
Zero-point vibrational energy (Hartree): 0.136648
Internal energy at 0 K (Hartree): -455.115637
Internal energy at 298.15 K (Hartree): -455.107064
Enthalpy at 298.15 K (Hartree): -455.10612
Free energy at 298.15 K (Hartree): -455.149887
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1620.675651917
Atomization energy at 298.15 K (kcal/mol): -1630.404551453
Atomization enthalpy at 298.15 K (kcal/mol): -1639.887467461
Atomization free energy at 298.15 K (kcal/mol): -1505.411661252