Molecule SMILES: OCCC12CC(O)C1N2
Rotational constants A, B, C (GHz): 4.91993, 0.77231, 0.74056
Dipole moment mu (Debye): 1.9524
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1553.5968
Zero-point vibrational energy (Hartree): 0.170595
Internal energy at 0 K (Hartree): -440.23366
Internal energy at 298.15 K (Hartree): -440.224305
Enthalpy at 298.15 K (Hartree): -440.223361
Free energy at 298.15 K (Hartree): -440.268295
Heat capacity at 298.15 K (cal/mol K): 34.692
Atomization energy at 0 K (kcal/mol): -1842.9976980541
Atomization energy at 298.15 K (kcal/mol): -1854.9021712931
Atomization enthalpy at 298.15 K (kcal/mol): -1866.164075316
Atomization free energy at 298.15 K (kcal/mol): -1708.2269626151