Molecule SMILES: c1c(cn2c1NCC2)O
Rotational constants A, B, C (GHz): 4.76704, 1.20829, 0.98186
Dipole moment mu (Debye): 2.7653
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.1613
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1161.1386
Zero-point vibrational energy (Hartree): 0.138981
Internal energy at 0 K (Hartree): -418.029573
Internal energy at 298.15 K (Hartree): -418.021903
Enthalpy at 298.15 K (Hartree): -418.020959
Free energy at 298.15 K (Hartree): -418.0615
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1703.3455701041
Atomization energy at 298.15 K (kcal/mol): -1713.6417377761
Atomization enthalpy at 298.15 K (kcal/mol): -1723.124653784
Atomization free energy at 298.15 K (kcal/mol): -1586.8798997041