Molecule SMILES: c1c(noc1N)CCO
Rotational constants A, B, C (GHz): 6.82781, 0.73406, 0.66867
Dipole moment mu (Debye): 2.7329
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1610.823
Zero-point vibrational energy (Hartree): 0.135678
Internal energy at 0 K (Hartree): -455.138315
Internal energy at 298.15 K (Hartree): -455.129129
Enthalpy at 298.15 K (Hartree): -455.128185
Free energy at 298.15 K (Hartree): -455.174144
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1634.906301019
Atomization energy at 298.15 K (kcal/mol): -1644.250537538
Atomization enthalpy at 298.15 K (kcal/mol): -1653.733453546
Atomization free energy at 298.15 K (kcal/mol): -1520.6331470651