Molecule SMILES: CC12CCN1C(C2)C=O
Rotational constants A, B, C (GHz): 2.97165, 1.29632, 1.09427
Dipole moment mu (Debye): 3.0794
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1174.6779
Zero-point vibrational energy (Hartree): 0.169899
Internal energy at 0 K (Hartree): -403.120375
Internal energy at 298.15 K (Hartree): -403.11166
Enthalpy at 298.15 K (Hartree): -403.110716
Free energy at 298.15 K (Hartree): -403.15435
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1908.5861937521
Atomization energy at 298.15 K (kcal/mol): -1920.89290026
Atomization enthalpy at 298.15 K (kcal/mol): -1932.154804283
Atomization free energy at 298.15 K (kcal/mol): -1773.6573260451