Molecule SMILES: CC1NC1CC(O)C=O
Rotational constants A, B, C (GHz): 3.5661, 0.77824, 0.73071
Dipole moment mu (Debye): 1.7513
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0381
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1596.7031
Zero-point vibrational energy (Hartree): 0.168923
Internal energy at 0 K (Hartree): -440.268221
Internal energy at 298.15 K (Hartree): -440.25833
Enthalpy at 298.15 K (Hartree): -440.257386
Free energy at 298.15 K (Hartree): -440.303967
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1864.685036603
Atomization energy at 298.15 K (kcal/mol): -1876.2531650181
Atomization enthalpy at 298.15 K (kcal/mol): -1887.515069041
Atomization free energy at 298.15 K (kcal/mol): -1730.611463663