Molecule SMILES: NC(=O)C1CC(CO)C1
Rotational constants A, B, C (GHz): 3.25201, 0.96763, 0.87041
Dipole moment mu (Debye): 4.5592
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1383.365
Zero-point vibrational energy (Hartree): 0.17056
Internal energy at 0 K (Hartree): -440.305221
Internal energy at 298.15 K (Hartree): -440.295205
Enthalpy at 298.15 K (Hartree): -440.294261
Free energy at 298.15 K (Hartree): -440.341813
Heat capacity at 298.15 K (cal/mol K): 35.804
Atomization energy at 0 K (kcal/mol): -1887.9028696031
Atomization energy at 298.15 K (kcal/mol): -1899.3925593931
Atomization enthalpy at 298.15 K (kcal/mol): -1910.654463416
Atomization free energy at 298.15 K (kcal/mol): -1754.360169277