Molecule SMILES: OCC12CC(=O)CC1N2
Rotational constants A, B, C (GHz): 3.3829, 1.15458, 0.97644
Dipole moment mu (Debye): 1.8708
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1210.6633
Zero-point vibrational energy (Hartree): 0.147993
Internal energy at 0 K (Hartree): -439.088775
Internal energy at 298.15 K (Hartree): -439.080484
Enthalpy at 298.15 K (Hartree): -439.07954
Free energy at 298.15 K (Hartree): -439.122197
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1752.4236765031
Atomization energy at 298.15 K (kcal/mol): -1763.2187138301
Atomization enthalpy at 298.15 K (kcal/mol): -1773.294625843
Atomization free energy at 298.15 K (kcal/mol): -1630.2627344191