Molecule SMILES: OCC1C2C3N1CC23O
Rotational constants A, B, C (GHz): 4.71492, 1.10145, 1.00977
Dipole moment mu (Debye): 2.9347
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1179.29
Zero-point vibrational energy (Hartree): 0.148107
Internal energy at 0 K (Hartree): -438.992741
Internal energy at 298.15 K (Hartree): -438.984977
Enthalpy at 298.15 K (Hartree): -438.984033
Free energy at 298.15 K (Hartree): -439.024809
Heat capacity at 298.15 K (cal/mol K): 30.901
Atomization energy at 0 K (kcal/mol): -1692.1614771971
Atomization energy at 298.15 K (kcal/mol): -1703.2872117671
Atomization enthalpy at 298.15 K (kcal/mol): -1713.36312378
Atomization free energy at 298.15 K (kcal/mol): -1569.1508879271