Molecule SMILES: CC1(CC2CN1C2)C=O
Rotational constants A, B, C (GHz): 2.75658, 1.57661, 1.35777
Dipole moment mu (Debye): 2.3844
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1031.7849
Zero-point vibrational energy (Hartree): 0.171722
Internal energy at 0 K (Hartree): -403.123338
Internal energy at 298.15 K (Hartree): -403.115315
Enthalpy at 298.15 K (Hartree): -403.114371
Free energy at 298.15 K (Hartree): -403.155781
Heat capacity at 298.15 K (cal/mol K): 31.643
Atomization energy at 0 K (kcal/mol): -1910.445502919
Atomization energy at 298.15 K (kcal/mol): -1923.1864456551
Atomization enthalpy at 298.15 K (kcal/mol): -1934.448349678
Atomization free energy at 298.15 K (kcal/mol): -1774.5552914241