Molecule SMILES: O=C1CC2OCC2N1
Rotational constants A, B, C (GHz): 4.50081, 1.80902, 1.53328
Dipole moment mu (Debye): 3.74
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 821.8484
Zero-point vibrational energy (Hartree): 0.121165
Internal energy at 0 K (Hartree): -399.825813
Internal energy at 298.15 K (Hartree): -399.819382
Enthalpy at 298.15 K (Hartree): -399.818438
Free energy at 298.15 K (Hartree): -399.85671
Heat capacity at 298.15 K (cal/mol K): 24.474
Atomization energy at 0 K (kcal/mol): -1491.603325707
Atomization energy at 298.15 K (kcal/mol): -1500.899244033
Atomization enthalpy at 298.15 K (kcal/mol): -1509.19679554
Atomization free energy at 298.15 K (kcal/mol): -1390.3560035751