Molecule SMILES: CC1(NC1C=O)C=O
Rotational constants A, B, C (GHz): 3.99033, 1.21313, 1.19463
Dipole moment mu (Debye): 2.0053
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0593
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1040.6311
Zero-point vibrational energy (Hartree): 0.116134
Internal energy at 0 K (Hartree): -399.793748
Internal energy at 298.15 K (Hartree): -399.785455
Enthalpy at 298.15 K (Hartree): -399.784511
Free energy at 298.15 K (Hartree): -399.82683
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1471.482249622
Atomization energy at 298.15 K (kcal/mol): -1479.6097461901
Atomization enthalpy at 298.15 K (kcal/mol): -1487.907297697
Atomization free energy at 298.15 K (kcal/mol): -1371.606034655