Molecule SMILES: CN=COC(=O)CCO
Rotational constants A, B, C (GHz): 7.2314, 0.55647, 0.5217
Dipole moment mu (Debye): 1.4472
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 2072.6372
Zero-point vibrational energy (Hartree): 0.144176
Internal energy at 0 K (Hartree): -476.247457
Internal energy at 298.15 K (Hartree): -476.236917
Enthalpy at 298.15 K (Hartree): -476.235973
Free energy at 298.15 K (Hartree): -476.284514
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1715.322206878
Atomization energy at 298.15 K (kcal/mol): -1724.7053489551
Atomization enthalpy at 298.15 K (kcal/mol): -1734.781260968
Atomization free energy at 298.15 K (kcal/mol): -1595.186236337