Molecule SMILES: OCC12CC(C=O)C1N2
Rotational constants A, B, C (GHz): 4.32858, 1.01517, 0.96376
Dipole moment mu (Debye): 2.6268
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1244.8723
Zero-point vibrational energy (Hartree): 0.147453
Internal energy at 0 K (Hartree): -439.047613
Internal energy at 298.15 K (Hartree): -439.039129
Enthalpy at 298.15 K (Hartree): -439.038185
Free energy at 298.15 K (Hartree): -439.080998
Heat capacity at 298.15 K (cal/mol K): 31.517
Atomization energy at 0 K (kcal/mol): -1726.5941510451
Atomization energy at 298.15 K (kcal/mol): -1737.268079135
Atomization enthalpy at 298.15 K (kcal/mol): -1747.343991148
Atomization free energy at 298.15 K (kcal/mol): -1604.4099911281