Molecule SMILES: OCC1(O)CCC2NC12
Rotational constants A, B, C (GHz): 2.98512, 1.28752, 1.19823
Dipole moment mu (Debye): 1.6153
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1127.2058
Zero-point vibrational energy (Hartree): 0.171907
Internal energy at 0 K (Hartree): -440.26665
Internal energy at 298.15 K (Hartree): -440.258035
Enthalpy at 298.15 K (Hartree): -440.257091
Free energy at 298.15 K (Hartree): -440.299559
Heat capacity at 298.15 K (cal/mol K): 33.858
Atomization energy at 0 K (kcal/mol): -1863.6992199641
Atomization energy at 298.15 K (kcal/mol): -1876.0680498631
Atomization enthalpy at 298.15 K (kcal/mol): -1887.329953886
Atomization free energy at 298.15 K (kcal/mol): -1727.845403991