Molecule SMILES: O=CC1(C=O)C2CN1C2
Rotational constants A, B, C (GHz): 2.19671, 1.93523, 1.22331
Dipole moment mu (Debye): 3.1039
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0716
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1007.0306
Zero-point vibrational energy (Hartree): 0.122595
Internal energy at 0 K (Hartree): -437.797907
Internal energy at 298.15 K (Hartree): -437.789934
Enthalpy at 298.15 K (Hartree): -437.78899
Free energy at 298.15 K (Hartree): -437.831008
Heat capacity at 298.15 K (cal/mol K): 29.126
Atomization energy at 0 K (kcal/mol): -1570.2440086051
Atomization energy at 298.15 K (kcal/mol): -1579.461488306
Atomization enthalpy at 298.15 K (kcal/mol): -1588.351408309
Atomization free energy at 298.15 K (kcal/mol): -1461.252597904