Molecule SMILES: CC1N(CC1=O)C=O
Rotational constants A, B, C (GHz): 3.79113, 1.4985, 1.13509
Dipole moment mu (Debye): 2.5167
Isotropic polarizability alpha (Bohr^3): 64.19
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1005.2025
Zero-point vibrational energy (Hartree): 0.117157
Internal energy at 0 K (Hartree): -399.825444
Internal energy at 298.15 K (Hartree): -399.81741
Enthalpy at 298.15 K (Hartree): -399.816466
Free energy at 298.15 K (Hartree): -399.858475
Heat capacity at 298.15 K (cal/mol K): 27.977
Atomization energy at 0 K (kcal/mol): -1491.371774886
Atomization energy at 298.15 K (kcal/mol): -1499.661796285
Atomization enthalpy at 298.15 K (kcal/mol): -1507.959347792
Atomization free energy at 298.15 K (kcal/mol): -1391.46355696