Molecule SMILES: c1c(c(no1)N)CCO
Rotational constants A, B, C (GHz): 3.19766, 1.20956, 0.91058
Dipole moment mu (Debye): 4.5558
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1230.9805
Zero-point vibrational energy (Hartree): 0.136789
Internal energy at 0 K (Hartree): -455.135694
Internal energy at 298.15 K (Hartree): -455.127083
Enthalpy at 298.15 K (Hartree): -455.126139
Free energy at 298.15 K (Hartree): -455.16945
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1633.26159993
Atomization energy at 298.15 K (kcal/mol): -1642.966654124
Atomization enthalpy at 298.15 K (kcal/mol): -1652.449570132
Atomization free energy at 298.15 K (kcal/mol): -1517.687619819