Molecule SMILES: COc1c(nccn1)O
Rotational constants A, B, C (GHz): 2.69771, 1.65124, 1.03093
Dipole moment mu (Debye): 0.4965
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1095.1801
Zero-point vibrational energy (Hartree): 0.114176
Internal energy at 0 K (Hartree): -454.00044
Internal energy at 298.15 K (Hartree): -453.992783
Enthalpy at 298.15 K (Hartree): -453.991839
Free energy at 298.15 K (Hartree): -454.03274
Heat capacity at 298.15 K (cal/mol K): 28.465
Atomization energy at 0 K (kcal/mol): -1548.7311175581
Atomization energy at 298.15 K (kcal/mol): -1557.25770985
Atomization enthalpy at 298.15 K (kcal/mol): -1565.5546338481
Atomization free energy at 298.15 K (kcal/mol): -1445.614446115