Molecule SMILES: CC1C2CN(C)C1C2=O
Rotational constants A, B, C (GHz): 2.13745, 1.80742, 1.29875
Dipole moment mu (Debye): 2.2158
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1073.9814
Zero-point vibrational energy (Hartree): 0.171317
Internal energy at 0 K (Hartree): -403.13233
Internal energy at 298.15 K (Hartree): -403.12385
Enthalpy at 298.15 K (Hartree): -403.122906
Free energy at 298.15 K (Hartree): -403.165119
Heat capacity at 298.15 K (cal/mol K): 32.66
Atomization energy at 0 K (kcal/mol): -1916.0880638471
Atomization energy at 298.15 K (kcal/mol): -1928.5422349701
Atomization enthalpy at 298.15 K (kcal/mol): -1939.804138993
Atomization free energy at 298.15 K (kcal/mol): -1780.414970466