Molecule SMILES: CCOc1c(nco1)N
Rotational constants A, B, C (GHz): 3.26119, 1.09318, 0.85293
Dipole moment mu (Debye): 2.961
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1347.2806
Zero-point vibrational energy (Hartree): 0.135963
Internal energy at 0 K (Hartree): -455.163302
Internal energy at 298.15 K (Hartree): -455.154302
Enthalpy at 298.15 K (Hartree): -455.153358
Free energy at 298.15 K (Hartree): -455.197915
Heat capacity at 298.15 K (cal/mol K): 32.125
Atomization energy at 0 K (kcal/mol): -1650.585868402
Atomization energy at 298.15 K (kcal/mol): -1660.046821595
Atomization enthalpy at 298.15 K (kcal/mol): -1669.529737603
Atomization free energy at 298.15 K (kcal/mol): -1535.5496635041