Molecule SMILES: NC(=O)CC1CC(O)C1
Rotational constants A, B, C (GHz): 4.2498, 0.72359, 0.71607
Dipole moment mu (Debye): 2.9231
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1629.7719
Zero-point vibrational energy (Hartree): 0.169562
Internal energy at 0 K (Hartree): -440.309517
Internal energy at 298.15 K (Hartree): -440.299273
Enthalpy at 298.15 K (Hartree): -440.298329
Free energy at 298.15 K (Hartree): -440.34737
Heat capacity at 298.15 K (cal/mol K): 36.177
Atomization energy at 0 K (kcal/mol): -1890.5986482671
Atomization energy at 298.15 K (kcal/mol): -1901.945266005
Atomization enthalpy at 298.15 K (kcal/mol): -1913.207170028
Atomization free energy at 298.15 K (kcal/mol): -1757.8472367901