Molecule SMILES: OCCC12NC1CC2O
Rotational constants A, B, C (GHz): 3.05466, 1.01917, 0.8869
Dipole moment mu (Debye): 1.4708
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1361.2843
Zero-point vibrational energy (Hartree): 0.170789
Internal energy at 0 K (Hartree): -440.233249
Internal energy at 298.15 K (Hartree): -440.224038
Enthalpy at 298.15 K (Hartree): -440.223094
Free energy at 298.15 K (Hartree): -440.267648
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -1842.739791855
Atomization energy at 298.15 K (kcal/mol): -1854.7346263901
Atomization enthalpy at 298.15 K (kcal/mol): -1865.996530413
Atomization free energy at 298.15 K (kcal/mol): -1707.8209642921