Molecule SMILES: c1c[nH]c2c1NCCO2
Rotational constants A, B, C (GHz): 3.46954, 1.62124, 1.14364
Dipole moment mu (Debye): 1.6076
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.1671
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1031.5682
Zero-point vibrational energy (Hartree): 0.140108
Internal energy at 0 K (Hartree): -418.029576
Internal energy at 298.15 K (Hartree): -418.022468
Enthalpy at 298.15 K (Hartree): -418.021524
Free energy at 298.15 K (Hartree): -418.060827
Heat capacity at 298.15 K (cal/mol K): 28.703
Atomization energy at 0 K (kcal/mol): -1703.3474526311
Atomization energy at 298.15 K (kcal/mol): -1713.996280361
Atomization enthalpy at 298.15 K (kcal/mol): -1723.479196369
Atomization free energy at 298.15 K (kcal/mol): -1586.4575861471