Molecule SMILES: c1c2c(no1)NCCO2
Rotational constants A, B, C (GHz): 3.59001, 1.62341, 1.15293
Dipole moment mu (Debye): 3.9273
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 991.2621
Zero-point vibrational energy (Hartree): 0.116081
Internal energy at 0 K (Hartree): -453.92807
Internal energy at 298.15 K (Hartree): -453.921505
Enthalpy at 298.15 K (Hartree): -453.920561
Free energy at 298.15 K (Hartree): -453.958974
Heat capacity at 298.15 K (cal/mol K): 26.078
Atomization energy at 0 K (kcal/mol): -1503.3182912281
Atomization energy at 298.15 K (kcal/mol): -1512.530123348
Atomization enthalpy at 298.15 K (kcal/mol): -1520.827047346
Atomization free energy at 298.15 K (kcal/mol): -1399.3256172211