Molecule SMILES: NC(=O)CC1OC1CO
Rotational constants A, B, C (GHz): 4.16089, 0.7577, 0.72835
Dipole moment mu (Debye): 2.0848
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1557.3466
Zero-point vibrational energy (Hartree): 0.146435
Internal energy at 0 K (Hartree): -476.22826
Internal energy at 298.15 K (Hartree): -476.218568
Enthalpy at 298.15 K (Hartree): -476.217624
Free energy at 298.15 K (Hartree): -476.264208
Heat capacity at 298.15 K (cal/mol K): 34.593
Atomization energy at 0 K (kcal/mol): -1703.275916605
Atomization energy at 298.15 K (kcal/mol): -1713.1911863141
Atomization enthalpy at 298.15 K (kcal/mol): -1723.267098327
Atomization free energy at 298.15 K (kcal/mol): -1582.444038583