Molecule SMILES: C1CC1N(C=O)C=O
Rotational constants A, B, C (GHz): 2.64764, 1.83669, 1.18787
Dipole moment mu (Debye): 3.3417
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 986.7854
Zero-point vibrational energy (Hartree): 0.118305
Internal energy at 0 K (Hartree): -399.823482
Internal energy at 298.15 K (Hartree): -399.815728
Enthalpy at 298.15 K (Hartree): -399.814784
Free energy at 298.15 K (Hartree): -399.856208
Heat capacity at 298.15 K (cal/mol K): 27.533
Atomization energy at 0 K (kcal/mol): -1490.140602228
Atomization energy at 298.15 K (kcal/mol): -1498.606326147
Atomization enthalpy at 298.15 K (kcal/mol): -1506.903877654
Atomization free energy at 298.15 K (kcal/mol): -1390.040994057