Molecule SMILES: CN1C=CC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.1823, 1.35966, 0.97054
Dipole moment mu (Debye): 4.3456
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0608
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1156.3789
Zero-point vibrational energy (Hartree): 0.124533
Internal energy at 0 K (Hartree): -437.958318
Internal energy at 298.15 K (Hartree): -437.949941
Enthalpy at 298.15 K (Hartree): -437.948997
Free energy at 298.15 K (Hartree): -437.992607
Heat capacity at 298.15 K (cal/mol K): 29.971
Atomization energy at 0 K (kcal/mol): -1670.9033548041
Atomization energy at 298.15 K (kcal/mol): -1679.8673208691
Atomization enthalpy at 298.15 K (kcal/mol): -1688.757240872
Atomization free energy at 298.15 K (kcal/mol): -1562.657424795