Molecule SMILES: CCOc1c[nH]nn1
Rotational constants A, B, C (GHz): 7.57764, 1.16852, 1.02536
Dipole moment mu (Debye): 2.7676
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1112.0023
Zero-point vibrational energy (Hartree): 0.119875
Internal energy at 0 K (Hartree): -395.973743
Internal energy at 298.15 K (Hartree): -395.966274
Enthalpy at 298.15 K (Hartree): -395.96533
Free energy at 298.15 K (Hartree): -396.006241
Heat capacity at 298.15 K (cal/mol K): 26.539
Atomization energy at 0 K (kcal/mol): -1423.5556222381
Atomization energy at 298.15 K (kcal/mol): -1432.199558713
Atomization enthalpy at 298.15 K (kcal/mol): -1440.49711022
Atomization free energy at 298.15 K (kcal/mol): -1322.952751849