Molecule SMILES: CCC12COCC1N2
Rotational constants A, B, C (GHz): 4.27331, 1.55981, 1.35991
Dipole moment mu (Debye): 1.2322
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 975.7258
Zero-point vibrational energy (Hartree): 0.167091
Internal energy at 0 K (Hartree): -365.048783
Internal energy at 298.15 K (Hartree): -365.041141
Enthalpy at 298.15 K (Hartree): -365.040197
Free energy at 298.15 K (Hartree): -365.080735
Heat capacity at 298.15 K (cal/mol K): 29.087
Atomization energy at 0 K (kcal/mol): -1767.5096203721
Atomization energy at 298.15 K (kcal/mol): -1779.600463784
Atomization enthalpy at 298.15 K (kcal/mol): -1790.269999311
Atomization free energy at 298.15 K (kcal/mol): -1640.438420363