Molecule SMILES: NC(=O)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.78346, 1.6113, 1.37793
Dipole moment mu (Debye): 5.2257
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 931.7338
Zero-point vibrational energy (Hartree): 0.142846
Internal energy at 0 K (Hartree): -401.025687
Internal energy at 298.15 K (Hartree): -401.017726
Enthalpy at 298.15 K (Hartree): -401.016781
Free energy at 298.15 K (Hartree): -401.058228
Heat capacity at 298.15 K (cal/mol K): 29.933
Atomization energy at 0 K (kcal/mol): -1616.683439659
Atomization energy at 298.15 K (kcal/mol): -1626.796374703
Atomization enthalpy at 298.15 K (kcal/mol): -1636.279290711
Atomization free energy at 298.15 K (kcal/mol): -1503.096780551