Molecule SMILES: OCC1NC1CN1CC1
Rotational constants A, B, C (GHz): 4.01911, 0.74246, 0.73166
Dipole moment mu (Debye): 1.2453
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1634.8886
Zero-point vibrational energy (Hartree): 0.182874
Internal energy at 0 K (Hartree): -420.335681
Internal energy at 298.15 K (Hartree): -420.326218
Enthalpy at 298.15 K (Hartree): -420.325274
Free energy at 298.15 K (Hartree): -420.371159
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -1894.7458552481
Atomization energy at 298.15 K (kcal/mol): -1907.471110259
Atomization enthalpy at 298.15 K (kcal/mol): -1919.326010287
Atomization free energy at 298.15 K (kcal/mol): -1753.766545763