Molecule SMILES: CN1C(CC=O)C1C=O
Rotational constants A, B, C (GHz): 2.74006, 1.02423, 0.936
Dipole moment mu (Debye): 2.7207
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1310.4007
Zero-point vibrational energy (Hartree): 0.144435
Internal energy at 0 K (Hartree): -439.063167
Internal energy at 298.15 K (Hartree): -439.053585
Enthalpy at 298.15 K (Hartree): -439.05264
Free energy at 298.15 K (Hartree): -439.098337
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1736.3544260311
Atomization energy at 298.15 K (kcal/mol): -1746.339349239
Atomization enthalpy at 298.15 K (kcal/mol): -1756.414633743
Atomization free energy at 298.15 K (kcal/mol): -1615.290369679