Molecule SMILES: NC(=O)C1OCCC1O
Rotational constants A, B, C (GHz): 2.20484, 1.73402, 1.13599
Dipole moment mu (Debye): 3.8744
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1083.3901
Zero-point vibrational energy (Hartree): 0.148569
Internal energy at 0 K (Hartree): -476.262403
Internal energy at 298.15 K (Hartree): -476.25381
Enthalpy at 298.15 K (Hartree): -476.252866
Free energy at 298.15 K (Hartree): -476.296363
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1724.7009563921
Atomization energy at 298.15 K (kcal/mol): -1735.305858492
Atomization enthalpy at 298.15 K (kcal/mol): -1745.381770505
Atomization free energy at 298.15 K (kcal/mol): -1602.621590478