Molecule SMILES: O=CCC12COCC1N2
Rotational constants A, B, C (GHz): 3.9608, 1.02048, 0.91568
Dipole moment mu (Debye): 2.6756
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1273.9154
Zero-point vibrational energy (Hartree): 0.147933
Internal energy at 0 K (Hartree): -439.07082
Internal energy at 298.15 K (Hartree): -439.062584
Enthalpy at 298.15 K (Hartree): -439.06164
Free energy at 298.15 K (Hartree): -439.104695
Heat capacity at 298.15 K (cal/mol K): 30.218
Atomization energy at 0 K (kcal/mol): -1741.1567524081
Atomization energy at 298.15 K (kcal/mol): -1751.98630273
Atomization enthalpy at 298.15 K (kcal/mol): -1762.062214743
Atomization free energy at 298.15 K (kcal/mol): -1619.2800719011