Molecule SMILES: CN1C(CC=O)CC1=O
Rotational constants A, B, C (GHz): 3.21844, 1.03567, 0.84991
Dipole moment mu (Debye): 3.549
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1335.0758
Zero-point vibrational energy (Hartree): 0.145658
Internal energy at 0 K (Hartree): -439.117852
Internal energy at 298.15 K (Hartree): -439.108335
Enthalpy at 298.15 K (Hartree): -439.107391
Free energy at 298.15 K (Hartree): -439.153514
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1770.6697556961
Atomization energy at 298.15 K (kcal/mol): -1780.6954669891
Atomization enthalpy at 298.15 K (kcal/mol): -1790.771379002
Atomization free energy at 298.15 K (kcal/mol): -1649.914433772