Molecule SMILES: O=C1NCC11CCO1
Rotational constants A, B, C (GHz): 3.6518, 1.88618, 1.5429
Dipole moment mu (Debye): 3.7863
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 843.29
Zero-point vibrational energy (Hartree): 0.119425
Internal energy at 0 K (Hartree): -399.795161
Internal energy at 298.15 K (Hartree): -399.787907
Enthalpy at 298.15 K (Hartree): -399.786963
Free energy at 298.15 K (Hartree): -399.827188
Heat capacity at 298.15 K (cal/mol K): 26.062
Atomization energy at 0 K (kcal/mol): -1472.368919839
Atomization energy at 298.15 K (kcal/mol): -1481.148398258
Atomization enthalpy at 298.15 K (kcal/mol): -1489.445949765
Atomization free energy at 298.15 K (kcal/mol): -1371.830682877