Molecule SMILES: CNC(=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.58093, 1.01512, 0.91002
Dipole moment mu (Debye): 5.2354
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1353.5071
Zero-point vibrational energy (Hartree): 0.171267
Internal energy at 0 K (Hartree): -440.310246
Internal energy at 298.15 K (Hartree): -440.300851
Enthalpy at 298.15 K (Hartree): -440.299907
Free energy at 298.15 K (Hartree): -440.345304
Heat capacity at 298.15 K (cal/mol K): 34.42
Atomization energy at 0 K (kcal/mol): -1891.0561023281
Atomization energy at 298.15 K (kcal/mol): -1902.935475207
Atomization enthalpy at 298.15 K (kcal/mol): -1914.19737923
Atomization free energy at 298.15 K (kcal/mol): -1756.550803196