Molecule SMILES: COc1c(cn[nH]1)CO
Rotational constants A, B, C (GHz): 2.23909, 1.42348, 0.92765
Dipole moment mu (Debye): 3.4383
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1249.4293
Zero-point vibrational energy (Hartree): 0.136293
Internal energy at 0 K (Hartree): -455.138241
Internal energy at 298.15 K (Hartree): -455.129046
Enthalpy at 298.15 K (Hartree): -455.128102
Free energy at 298.15 K (Hartree): -455.173472
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1634.8598653531
Atomization energy at 298.15 K (kcal/mol): -1644.1984542911
Atomization enthalpy at 298.15 K (kcal/mol): -1653.6813702991
Atomization free energy at 298.15 K (kcal/mol): -1520.211461017