Molecule SMILES: c1c2c(c(o1)N)CCO2
Rotational constants A, B, C (GHz): 3.34884, 1.51199, 1.05958
Dipole moment mu (Debye): 2.8834
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.1782
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1078.2116
Zero-point vibrational energy (Hartree): 0.12664
Internal energy at 0 K (Hartree): -437.899783
Internal energy at 298.15 K (Hartree): -437.892214
Enthalpy at 298.15 K (Hartree): -437.891269
Free energy at 298.15 K (Hartree): -437.93183
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1634.1721154891
Atomization energy at 298.15 K (kcal/mol): -1643.6431088261
Atomization enthalpy at 298.15 K (kcal/mol): -1652.53240132
Atomization free energy at 298.15 K (kcal/mol): -1524.519310302