Molecule SMILES: NC1=CC(=O)CC1O
Rotational constants A, B, C (GHz): 3.64443, 1.71276, 1.22087
Dipole moment mu (Debye): 4.7644
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 937.582
Zero-point vibrational energy (Hartree): 0.119854
Internal energy at 0 K (Hartree): -399.842887
Internal energy at 298.15 K (Hartree): -399.835414
Enthalpy at 298.15 K (Hartree): -399.83447
Free energy at 298.15 K (Hartree): -399.874647
Heat capacity at 298.15 K (cal/mol K): 28.524
Atomization energy at 0 K (kcal/mol): -1502.3174143731
Atomization energy at 298.15 K (kcal/mol): -1510.959468321
Atomization enthalpy at 298.15 K (kcal/mol): -1519.257019828
Atomization free energy at 298.15 K (kcal/mol): -1401.611632508