Molecule SMILES: COc1n[nH]nn1
Rotational constants A, B, C (GHz): 8.24573, 2.21297, 1.76417
Dipole moment mu (Debye): 0.4985
Isotropic polarizability alpha (Bohr^3): 47.94
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 658.1738
Zero-point vibrational energy (Hartree): 0.080364
Internal energy at 0 K (Hartree): -372.726782
Internal energy at 298.15 K (Hartree): -372.72087
Enthalpy at 298.15 K (Hartree): -372.719926
Free energy at 298.15 K (Hartree): -372.756807
Heat capacity at 298.15 K (cal/mol K): 20.157
Atomization energy at 0 K (kcal/mol): -1024.171871607
Atomization energy at 298.15 K (kcal/mol): -1030.237373601
Atomization enthalpy at 298.15 K (kcal/mol): -1036.163568597
Atomization free energy at 298.15 K (kcal/mol): -950.892625605