Molecule SMILES: Cn1c(c(nn1)CO)O
Rotational constants A, B, C (GHz): 3.11895, 1.36279, 0.97729
Dipole moment mu (Debye): 3.1476
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1162.4383
Zero-point vibrational energy (Hartree): 0.124873
Internal energy at 0 K (Hartree): -471.19885
Internal energy at 298.15 K (Hartree): -471.190163
Enthalpy at 298.15 K (Hartree): -471.189219
Free energy at 298.15 K (Hartree): -471.232834
Heat capacity at 298.15 K (cal/mol K): 30.922
Atomization energy at 0 K (kcal/mol): -1524.28838699
Atomization energy at 298.15 K (kcal/mol): -1533.056570247
Atomization enthalpy at 298.15 K (kcal/mol): -1541.94649025
Atomization free energy at 298.15 K (kcal/mol): -1415.234852898