Molecule SMILES: CC(C=O)C1CN1C=O
Rotational constants A, B, C (GHz): 2.11727, 1.31735, 1.16975
Dipole moment mu (Debye): 4.7218
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1172.2724
Zero-point vibrational energy (Hartree): 0.144693
Internal energy at 0 K (Hartree): -439.080887
Internal energy at 298.15 K (Hartree): -439.071225
Enthalpy at 298.15 K (Hartree): -439.070281
Free energy at 298.15 K (Hartree): -439.116433
Heat capacity at 298.15 K (cal/mol K): 33.438
Atomization energy at 0 K (kcal/mol): -1747.4738855111
Atomization energy at 298.15 K (kcal/mol): -1757.4086079991
Atomization enthalpy at 298.15 K (kcal/mol): -1767.484520012
Atomization free energy at 298.15 K (kcal/mol): -1626.645772543