Molecule SMILES: CCC1NC1C(O)C=O
Rotational constants A, B, C (GHz): 3.81226, 0.79919, 0.73107
Dipole moment mu (Debye): 2.3982
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1595.511
Zero-point vibrational energy (Hartree): 0.169041
Internal energy at 0 K (Hartree): -440.268079
Internal energy at 298.15 K (Hartree): -440.258155
Enthalpy at 298.15 K (Hartree): -440.25721
Free energy at 298.15 K (Hartree): -440.303941
Heat capacity at 298.15 K (cal/mol K): 35.579
Atomization energy at 0 K (kcal/mol): -1864.595930325
Atomization energy at 298.15 K (kcal/mol): -1876.143350943
Atomization enthalpy at 298.15 K (kcal/mol): -1887.404627457
Atomization free energy at 298.15 K (kcal/mol): -1730.595148429