Molecule SMILES: NC(=O)CC1OCC1=O
Rotational constants A, B, C (GHz): 3.61241, 0.98655, 0.80656
Dipole moment mu (Debye): 3.912
Isotropic polarizability alpha (Bohr^3): 67.02
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.1992
Electronic spatial extent r2 (Bohr^2): 1341.4068
Zero-point vibrational energy (Hartree): 0.122959
Internal energy at 0 K (Hartree): -475.050451
Internal energy at 298.15 K (Hartree): -475.041648
Enthalpy at 298.15 K (Hartree): -475.040703
Free energy at 298.15 K (Hartree): -475.085104
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1592.0417887381
Atomization energy at 298.15 K (kcal/mol): -1600.7378084601
Atomization enthalpy at 298.15 K (kcal/mol): -1609.627100954
Atomization free energy at 298.15 K (kcal/mol): -1483.768248333