Molecule SMILES: OCC1CCC(=N)OC1
Rotational constants A, B, C (GHz): 3.92, 0.96484, 0.81221
Dipole moment mu (Debye): 4.1998
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1403.4342
Zero-point vibrational energy (Hartree): 0.17233
Internal energy at 0 K (Hartree): -440.30135
Internal energy at 298.15 K (Hartree): -440.292427
Enthalpy at 298.15 K (Hartree): -440.291483
Free energy at 298.15 K (Hartree): -440.335274
Heat capacity at 298.15 K (cal/mol K): 33.297
Atomization energy at 0 K (kcal/mol): -1885.4737822641
Atomization energy at 298.15 K (kcal/mol): -1897.649339391
Atomization enthalpy at 298.15 K (kcal/mol): -1908.9112434141
Atomization free energy at 298.15 K (kcal/mol): -1750.2568879261