Molecule SMILES: COc1ncc(nn1)N
Rotational constants A, B, C (GHz): 5.07251, 1.10407, 0.91272
Dipole moment mu (Debye): 2.3278
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.062
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1224.7939
Zero-point vibrational energy (Hartree): 0.113681
Internal energy at 0 K (Hartree): -450.138924
Internal energy at 298.15 K (Hartree): -450.130958
Enthalpy at 298.15 K (Hartree): -450.130014
Free energy at 298.15 K (Hartree): -450.171483
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1474.755964075
Atomization energy at 298.15 K (kcal/mol): -1483.088028577
Atomization enthalpy at 298.15 K (kcal/mol): -1491.384952575
Atomization free energy at 298.15 K (kcal/mol): -1371.441627297