Molecule SMILES: CCOc1c(cno1)N
Rotational constants A, B, C (GHz): 3.18647, 1.10846, 0.83317
Dipole moment mu (Debye): 3.4026
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1360.7051
Zero-point vibrational energy (Hartree): 0.135448
Internal energy at 0 K (Hartree): -455.125734
Internal energy at 298.15 K (Hartree): -455.116531
Enthalpy at 298.15 K (Hartree): -455.115587
Free energy at 298.15 K (Hartree): -455.160853
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1627.0116102901
Atomization energy at 298.15 K (kcal/mol): -1636.345179156
Atomization enthalpy at 298.15 K (kcal/mol): -1645.828095164
Atomization free energy at 298.15 K (kcal/mol): -1512.292924946