Molecule SMILES: CCn1ncc(n1)O
Rotational constants A, B, C (GHz): 5.02902, 1.41137, 1.19821
Dipole moment mu (Debye): 1.7061
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 998.4394
Zero-point vibrational energy (Hartree): 0.120338
Internal energy at 0 K (Hartree): -395.991231
Internal energy at 298.15 K (Hartree): -395.983758
Enthalpy at 298.15 K (Hartree): -395.982814
Free energy at 298.15 K (Hartree): -396.02375
Heat capacity at 298.15 K (cal/mol K): 26.917
Atomization energy at 0 K (kcal/mol): -1434.52949963
Atomization energy at 298.15 K (kcal/mol): -1443.1709260691
Atomization enthalpy at 298.15 K (kcal/mol): -1451.468477576
Atomization free energy at 298.15 K (kcal/mol): -1333.93980693