Molecule SMILES: Cc1c([nH]cn1)COC
Rotational constants A, B, C (GHz): 3.21035, 1.03796, 0.80831
Dipole moment mu (Debye): 3.6584
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1431.8308
Zero-point vibrational energy (Hartree): 0.15954
Internal energy at 0 K (Hartree): -419.241488
Internal energy at 298.15 K (Hartree): -419.232067
Enthalpy at 298.15 K (Hartree): -419.231122
Free energy at 298.15 K (Hartree): -419.276632
Heat capacity at 298.15 K (cal/mol K): 33.195
Atomization energy at 0 K (kcal/mol): -1835.9815199251
Atomization energy at 298.15 K (kcal/mol): -1846.956024826
Atomization enthalpy at 298.15 K (kcal/mol): -1857.624305335
Atomization free energy at 298.15 K (kcal/mol): -1708.163584206