Molecule SMILES: CC1NC(=O)CCC1O
Rotational constants A, B, C (GHz): 2.78672, 1.29002, 1.00153
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1212.952
Zero-point vibrational energy (Hartree): 0.17215
Internal energy at 0 K (Hartree): -440.336334
Internal energy at 298.15 K (Hartree): -440.327323
Enthalpy at 298.15 K (Hartree): -440.326379
Free energy at 298.15 K (Hartree): -440.369975
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1907.4265571201
Atomization energy at 298.15 K (kcal/mol): -1919.546893455
Atomization enthalpy at 298.15 K (kcal/mol): -1930.808797478
Atomization free energy at 298.15 K (kcal/mol): -1772.032077735