Molecule SMILES: CNc1c(nnn1C)O
Rotational constants A, B, C (GHz): 2.04505, 1.81654, 1.0269
Dipole moment mu (Debye): 3.4956
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1148.2107
Zero-point vibrational energy (Hartree): 0.136457
Internal energy at 0 K (Hartree): -451.313152
Internal energy at 298.15 K (Hartree): -451.303939
Enthalpy at 298.15 K (Hartree): -451.302995
Free energy at 298.15 K (Hartree): -451.347543
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1583.742982213
Atomization energy at 298.15 K (kcal/mol): -1593.06964848
Atomization enthalpy at 298.15 K (kcal/mol): -1602.552564488
Atomization free energy at 298.15 K (kcal/mol): -1468.207280151