Molecule SMILES: Cc1c(nccn1)CO
Rotational constants A, B, C (GHz): 2.75361, 1.48604, 1.03601
Dipole moment mu (Debye): 0.7941
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1137.0649
Zero-point vibrational energy (Hartree): 0.137203
Internal energy at 0 K (Hartree): -418.056659
Internal energy at 298.15 K (Hartree): -418.04837
Enthalpy at 298.15 K (Hartree): -418.047426
Free energy at 298.15 K (Hartree): -418.089777
Heat capacity at 298.15 K (cal/mol K): 30.584
Atomization energy at 0 K (kcal/mol): -1720.342278878
Atomization energy at 298.15 K (kcal/mol): -1730.250018479
Atomization enthalpy at 298.15 K (kcal/mol): -1739.732934487
Atomization free energy at 298.15 K (kcal/mol): -1604.6239716971