Molecule SMILES: NC(=O)C1(O)CC1CO
Rotational constants A, B, C (GHz): 2.60734, 1.15063, 0.94286
Dipole moment mu (Debye): 2.4828
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1273.2303
Zero-point vibrational energy (Hartree): 0.145899
Internal energy at 0 K (Hartree): -476.233228
Internal energy at 298.15 K (Hartree): -476.223394
Enthalpy at 298.15 K (Hartree): -476.222449
Free energy at 298.15 K (Hartree): -476.267965
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1706.393381317
Atomization energy at 298.15 K (kcal/mol): -1716.219544748
Atomization enthalpy at 298.15 K (kcal/mol): -1726.294829252
Atomization free energy at 298.15 K (kcal/mol): -1584.801589896