Molecule SMILES: NC12COCC1OC2=O
Rotational constants A, B, C (GHz): 2.69914, 1.60838, 1.3245
Dipole moment mu (Debye): 2.8561
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 983.1322
Zero-point vibrational energy (Hartree): 0.125492
Internal energy at 0 K (Hartree): -475.033715
Internal energy at 298.15 K (Hartree): -475.025869
Enthalpy at 298.15 K (Hartree): -475.024925
Free energy at 298.15 K (Hartree): -475.066335
Heat capacity at 298.15 K (cal/mol K): 28.961
Atomization energy at 0 K (kcal/mol): -1581.539798114
Atomization energy at 298.15 K (kcal/mol): -1590.8363439491
Atomization enthalpy at 298.15 K (kcal/mol): -1599.726263952
Atomization free energy at 298.15 K (kcal/mol): -1471.990531912