Molecule SMILES: NC(=O)OCCC1CO1
Rotational constants A, B, C (GHz): 5.91084, 0.59937, 0.56647
Dipole moment mu (Debye): 3.4393
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1895.6761
Zero-point vibrational energy (Hartree): 0.146409
Internal energy at 0 K (Hartree): -476.241883
Internal energy at 298.15 K (Hartree): -476.232171
Enthalpy at 298.15 K (Hartree): -476.231227
Free energy at 298.15 K (Hartree): -476.278661
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1711.824471712
Atomization energy at 298.15 K (kcal/mol): -1721.727191241
Atomization enthalpy at 298.15 K (kcal/mol): -1731.803103254
Atomization free energy at 298.15 K (kcal/mol): -1591.51342616