Molecule SMILES: COc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.45245, 1.90299, 1.23644
Dipole moment mu (Debye): 2.1703
Isotropic polarizability alpha (Bohr^3): 59.84
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 919.8855
Zero-point vibrational energy (Hartree): 0.107894
Internal energy at 0 K (Hartree): -415.85376
Internal energy at 298.15 K (Hartree): -415.846061
Enthalpy at 298.15 K (Hartree): -415.845116
Free energy at 298.15 K (Hartree): -415.886296
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1360.5361483861
Atomization energy at 298.15 K (kcal/mol): -1368.147205047
Atomization enthalpy at 298.15 K (kcal/mol): -1375.85113304
Atomization free energy at 298.15 K (kcal/mol): -1266.6946874721