Molecule SMILES: c1nc(c(o1)CCO)N
Rotational constants A, B, C (GHz): 3.2039, 0.99253, 0.79886
Dipole moment mu (Debye): 0.8832
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.1985
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1393.7517
Zero-point vibrational energy (Hartree): 0.136578
Internal energy at 0 K (Hartree): -455.168789
Internal energy at 298.15 K (Hartree): -455.159719
Enthalpy at 298.15 K (Hartree): -455.158774
Free energy at 298.15 K (Hartree): -455.20362
Heat capacity at 298.15 K (cal/mol K): 32.288
Atomization energy at 0 K (kcal/mol): -1654.0290102851
Atomization energy at 298.15 K (kcal/mol): -1663.446037848
Atomization enthalpy at 298.15 K (kcal/mol): -1672.928326347
Atomization free energy at 298.15 K (kcal/mol): -1539.129602349