Molecule SMILES: CCc1cncnc1O
Rotational constants A, B, C (GHz): 2.8161, 1.46075, 1.0365
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1146.9349
Zero-point vibrational energy (Hartree): 0.138354
Internal energy at 0 K (Hartree): -418.084851
Internal energy at 298.15 K (Hartree): -418.076904
Enthalpy at 298.15 K (Hartree): -418.07596
Free energy at 298.15 K (Hartree): -418.117615
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1738.0330126061
Atomization energy at 298.15 K (kcal/mol): -1748.1553602851
Atomization enthalpy at 298.15 K (kcal/mol): -1757.6382762931
Atomization free energy at 298.15 K (kcal/mol): -1622.092567239