Molecule SMILES: c1c2c(co1)nc[nH]2
Rotational constants A, B, C (GHz): 5.53283, 2.20975, 1.57908
Dipole moment mu (Debye): 3.4901
Isotropic polarizability alpha (Bohr^3): 61.74
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 722.028
Zero-point vibrational energy (Hartree): 0.087572
Internal energy at 0 K (Hartree): -377.547085
Internal energy at 298.15 K (Hartree): -377.541632
Enthalpy at 298.15 K (Hartree): -377.540687
Free energy at 298.15 K (Hartree): -377.576374
Heat capacity at 298.15 K (cal/mol K): 21.566
Atomization energy at 0 K (kcal/mol): -1305.113298488
Atomization energy at 298.15 K (kcal/mol): -1312.357262384
Atomization enthalpy at 298.15 K (kcal/mol): -1318.875198367
Atomization free energy at 298.15 K (kcal/mol): -1222.861301295