Molecule SMILES: Cn1cncc1OC=O
Rotational constants A, B, C (GHz): 3.36716, 1.16907, 0.89621
Dipole moment mu (Debye): 3.2011
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1225.2754
Zero-point vibrational energy (Hartree): 0.112783
Internal energy at 0 K (Hartree): -453.992957
Internal energy at 298.15 K (Hartree): -453.984546
Enthalpy at 298.15 K (Hartree): -453.983602
Free energy at 298.15 K (Hartree): -454.027315
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1544.035467711
Atomization energy at 298.15 K (kcal/mol): -1552.0889182171
Atomization enthalpy at 298.15 K (kcal/mol): -1560.385842215
Atomization free energy at 298.15 K (kcal/mol): -1442.21020979