Molecule SMILES: COc1c([nH]nn1)CO
Rotational constants A, B, C (GHz): 2.95207, 1.22771, 0.88272
Dipole moment mu (Debye): 4.2502
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1266.0746
Zero-point vibrational energy (Hartree): 0.124574
Internal energy at 0 K (Hartree): -471.1836
Internal energy at 298.15 K (Hartree): -471.174675
Enthalpy at 298.15 K (Hartree): -471.173731
Free energy at 298.15 K (Hartree): -471.218245
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1514.7188747401
Atomization energy at 298.15 K (kcal/mol): -1523.337710855
Atomization enthalpy at 298.15 K (kcal/mol): -1532.227630858
Atomization free energy at 298.15 K (kcal/mol): -1406.0801240971