Molecule SMILES: CCCn1ncc(n1)O
Rotational constants A, B, C (GHz): 4.61292, 0.84003, 0.75572
Dipole moment mu (Debye): 1.7931
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1524.1569
Zero-point vibrational energy (Hartree): 0.148758
Internal energy at 0 K (Hartree): -435.279916
Internal energy at 298.15 K (Hartree): -435.271081
Enthalpy at 298.15 K (Hartree): -435.270137
Free energy at 298.15 K (Hartree): -435.314674
Heat capacity at 298.15 K (cal/mol K): 31.802
Atomization energy at 0 K (kcal/mol): -1711.491264433
Atomization energy at 298.15 K (kcal/mol): -1721.944309355
Atomization enthalpy at 298.15 K (kcal/mol): -1732.020221368
Atomization free energy at 298.15 K (kcal/mol): -1589.808484207