Molecule SMILES: C1CC1N(CC=O)C=O
Rotational constants A, B, C (GHz): 2.11156, 1.27594, 0.87852
Dipole moment mu (Debye): 1.3711
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1308.4679
Zero-point vibrational energy (Hartree): 0.14565
Internal energy at 0 K (Hartree): -439.090597
Internal energy at 298.15 K (Hartree): -439.081266
Enthalpy at 298.15 K (Hartree): -439.080321
Free energy at 298.15 K (Hartree): -439.126167
Heat capacity at 298.15 K (cal/mol K): 32.761
Atomization energy at 0 K (kcal/mol): -1753.566997901
Atomization energy at 298.15 K (kcal/mol): -1763.709425868
Atomization enthalpy at 298.15 K (kcal/mol): -1773.784710372
Atomization free energy at 298.15 K (kcal/mol): -1632.753945149