Molecule SMILES: NC(=O)CC1COC1=O
Rotational constants A, B, C (GHz): 3.3672, 1.09134, 0.85618
Dipole moment mu (Debye): 2.584
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1270.7549
Zero-point vibrational energy (Hartree): 0.124772
Internal energy at 0 K (Hartree): -475.084298
Internal energy at 298.15 K (Hartree): -475.075866
Enthalpy at 298.15 K (Hartree): -475.074922
Free energy at 298.15 K (Hartree): -475.118252
Heat capacity at 298.15 K (cal/mol K): 30.495
Atomization energy at 0 K (kcal/mol): -1613.281085861
Atomization energy at 298.15 K (kcal/mol): -1622.2099114221
Atomization enthalpy at 298.15 K (kcal/mol): -1631.099831425
Atomization free energy at 298.15 K (kcal/mol): -1504.568916665