Molecule SMILES: CC(C=O)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.4059, 1.45617, 1.05675
Dipole moment mu (Debye): 1.6342
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0428
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1148.6055
Zero-point vibrational energy (Hartree): 0.145246
Internal energy at 0 K (Hartree): -439.077418
Internal energy at 298.15 K (Hartree): -439.068046
Enthalpy at 298.15 K (Hartree): -439.067101
Free energy at 298.15 K (Hartree): -439.111848
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1745.2970567901
Atomization energy at 298.15 K (kcal/mol): -1755.413756888
Atomization enthalpy at 298.15 K (kcal/mol): -1765.489041392
Atomization free energy at 298.15 K (kcal/mol): -1623.768643778