Molecule SMILES: Cc1c(oc(n1)C)N
Rotational constants A, B, C (GHz): 3.5318, 1.80181, 1.21898
Dipole moment mu (Debye): 2.2307
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 987.0249
Zero-point vibrational energy (Hartree): 0.130197
Internal energy at 0 K (Hartree): -379.970881
Internal energy at 298.15 K (Hartree): -379.962442
Enthalpy at 298.15 K (Hartree): -379.961498
Free energy at 298.15 K (Hartree): -380.003764
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1570.3638628241
Atomization energy at 298.15 K (kcal/mol): -1579.2882958221
Atomization enthalpy at 298.15 K (kcal/mol): -1588.178843334
Atomization free energy at 298.15 K (kcal/mol): -1463.625209433