Molecule SMILES: CCn1ncc(n1)CO
Rotational constants A, B, C (GHz): 4.57516, 0.88315, 0.81757
Dipole moment mu (Debye): 1.4565
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1449.3278
Zero-point vibrational energy (Hartree): 0.148297
Internal energy at 0 K (Hartree): -435.270947
Internal energy at 298.15 K (Hartree): -435.261699
Enthalpy at 298.15 K (Hartree): -435.260755
Free energy at 298.15 K (Hartree): -435.307367
Heat capacity at 298.15 K (cal/mol K): 31.997
Atomization energy at 0 K (kcal/mol): -1705.863136212
Atomization energy at 298.15 K (kcal/mol): -1716.0570199171
Atomization enthalpy at 298.15 K (kcal/mol): -1726.13293193
Atomization free energy at 298.15 K (kcal/mol): -1585.223275944