Molecule SMILES: c1c2c(oc1N)CCO2
Rotational constants A, B, C (GHz): 4.73595, 1.23749, 0.99696
Dipole moment mu (Debye): 1.617
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.1682
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1142.853
Zero-point vibrational energy (Hartree): 0.12642
Internal energy at 0 K (Hartree): -437.894214
Internal energy at 298.15 K (Hartree): -437.886607
Enthalpy at 298.15 K (Hartree): -437.885663
Free energy at 298.15 K (Hartree): -437.926307
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1630.677517868
Atomization energy at 298.15 K (kcal/mol): -1640.1246658631
Atomization enthalpy at 298.15 K (kcal/mol): -1649.014585866
Atomization free energy at 298.15 K (kcal/mol): -1521.0535780951