Molecule SMILES: c1c2c(c(o1)N)OCC2
Rotational constants A, B, C (GHz): 3.2304, 1.55314, 1.07209
Dipole moment mu (Debye): 1.6179
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1076.4026
Zero-point vibrational energy (Hartree): 0.126585
Internal energy at 0 K (Hartree): -437.896472
Internal energy at 298.15 K (Hartree): -437.888934
Enthalpy at 298.15 K (Hartree): -437.88799
Free energy at 298.15 K (Hartree): -437.928548
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1632.0944331901
Atomization energy at 298.15 K (kcal/mol): -1641.584879306
Atomization enthalpy at 298.15 K (kcal/mol): -1650.474799309
Atomization free energy at 298.15 K (kcal/mol): -1522.459825764