Molecule SMILES: CC(=O)C1CN(C1)C=O
Rotational constants A, B, C (GHz): 4.36789, 0.8586, 0.79559
Dipole moment mu (Debye): 5.7427
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1449.3193
Zero-point vibrational energy (Hartree): 0.145928
Internal energy at 0 K (Hartree): -439.112341
Internal energy at 298.15 K (Hartree): -439.102784
Enthalpy at 298.15 K (Hartree): -439.10184
Free energy at 298.15 K (Hartree): -439.149142
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -1767.2115535971
Atomization energy at 298.15 K (kcal/mol): -1777.2121645301
Atomization enthalpy at 298.15 K (kcal/mol): -1787.288076543
Atomization free energy at 298.15 K (kcal/mol): -1647.1709644241