Molecule SMILES: c1c(c(co1)N)CCO
Rotational constants A, B, C (GHz): 3.04433, 1.20817, 0.90894
Dipole moment mu (Debye): 2.1188
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1255.4689
Zero-point vibrational energy (Hartree): 0.14833
Internal energy at 0 K (Hartree): -439.100731
Internal energy at 298.15 K (Hartree): -439.091747
Enthalpy at 298.15 K (Hartree): -439.090802
Free energy at 298.15 K (Hartree): -439.134919
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -1759.926174107
Atomization energy at 298.15 K (kcal/mol): -1770.286347697
Atomization enthalpy at 298.15 K (kcal/mol): -1780.361632201
Atomization free energy at 298.15 K (kcal/mol): -1638.245903917