Molecule SMILES: Cc1c(nnn1C)O
Rotational constants A, B, C (GHz): 3.41368, 2.07274, 1.31092
Dipole moment mu (Debye): 3.4295
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 897.7236
Zero-point vibrational energy (Hartree): 0.118948
Internal energy at 0 K (Hartree): -395.989688
Internal energy at 298.15 K (Hartree): -395.98166
Enthalpy at 298.15 K (Hartree): -395.980716
Free energy at 298.15 K (Hartree): -396.022155
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1433.561253243
Atomization energy at 298.15 K (kcal/mol): -1441.854412187
Atomization enthalpy at 298.15 K (kcal/mol): -1450.151963694
Atomization free energy at 298.15 K (kcal/mol): -1332.938930075