Molecule SMILES: Cc1c(ccnc1O)N
Rotational constants A, B, C (GHz): 2.34642, 1.82649, 1.03439
Dipole moment mu (Debye): 2.7389
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1109.8146
Zero-point vibrational energy (Hartree): 0.138084
Internal energy at 0 K (Hartree): -418.091269
Internal energy at 298.15 K (Hartree): -418.083072
Enthalpy at 298.15 K (Hartree): -418.082127
Free energy at 298.15 K (Hartree): -418.123587
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1742.0603653681
Atomization energy at 298.15 K (kcal/mol): -1752.0258357971
Atomization enthalpy at 298.15 K (kcal/mol): -1761.508124296
Atomization free energy at 298.15 K (kcal/mol): -1625.840050987