Molecule SMILES: CC1NC1C(=O)CC=O
Rotational constants A, B, C (GHz): 3.06391, 0.89373, 0.84685
Dipole moment mu (Debye): 3.3315
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1431.9842
Zero-point vibrational energy (Hartree): 0.144873
Internal energy at 0 K (Hartree): -439.082264
Internal energy at 298.15 K (Hartree): -439.072621
Enthalpy at 298.15 K (Hartree): -439.071677
Free energy at 298.15 K (Hartree): -439.11872
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1748.3379654041
Atomization energy at 298.15 K (kcal/mol): -1758.2846105631
Atomization enthalpy at 298.15 K (kcal/mol): -1768.360522576
Atomization free energy at 298.15 K (kcal/mol): -1628.080885626