Molecule SMILES: CC1C2CN(CC12)C=O
Rotational constants A, B, C (GHz): 3.0131, 1.21027, 1.15469
Dipole moment mu (Debye): 4.1271
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1170.6927
Zero-point vibrational energy (Hartree): 0.172599
Internal energy at 0 K (Hartree): -403.175087
Internal energy at 298.15 K (Hartree): -403.166565
Enthalpy at 298.15 K (Hartree): -403.16562
Free energy at 298.15 K (Hartree): -403.208573
Heat capacity at 298.15 K (cal/mol K): 31.909
Atomization energy at 0 K (kcal/mol): -1942.9184661601
Atomization energy at 298.15 K (kcal/mol): -1955.3462819051
Atomization enthalpy at 298.15 K (kcal/mol): -1966.607558419
Atomization free energy at 298.15 K (kcal/mol): -1807.682746552