Molecule SMILES: NC(=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.49567, 1.40937, 1.1551
Dipole moment mu (Debye): 2.173
Isotropic polarizability alpha (Bohr^3): 55.9
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 980.3783
Zero-point vibrational energy (Hartree): 0.094278
Internal energy at 0 K (Hartree): -435.752531
Internal energy at 298.15 K (Hartree): -435.744681
Enthalpy at 298.15 K (Hartree): -435.743737
Free energy at 298.15 K (Hartree): -435.785602
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1309.28497832
Atomization energy at 298.15 K (kcal/mol): -1315.912728378
Atomization enthalpy at 298.15 K (kcal/mol): -1323.024287875
Atomization free energy at 298.15 K (kcal/mol): -1222.516798854