Molecule SMILES: O=CCC1(CN1)C=O
Rotational constants A, B, C (GHz): 2.6979, 1.87798, 1.32386
Dipole moment mu (Debye): 2.8188
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 926.6412
Zero-point vibrational energy (Hartree): 0.116699
Internal energy at 0 K (Hartree): -399.786953
Internal energy at 298.15 K (Hartree): -399.778704
Enthalpy at 298.15 K (Hartree): -399.77776
Free energy at 298.15 K (Hartree): -399.82109
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1467.218325967
Atomization energy at 298.15 K (kcal/mol): -1475.3734329311
Atomization enthalpy at 298.15 K (kcal/mol): -1483.670984438
Atomization free energy at 298.15 K (kcal/mol): -1368.0041329951