Molecule SMILES: CC12CN1CC(C2)C=O
Rotational constants A, B, C (GHz): 3.79249, 1.03052, 0.92387
Dipole moment mu (Debye): 2.2939
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1309.1119
Zero-point vibrational energy (Hartree): 0.170888
Internal energy at 0 K (Hartree): -403.149155
Internal energy at 298.15 K (Hartree): -403.140534
Enthalpy at 298.15 K (Hartree): -403.13959
Free energy at 298.15 K (Hartree): -403.182621
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1926.645902772
Atomization energy at 298.15 K (kcal/mol): -1939.0115951261
Atomization enthalpy at 298.15 K (kcal/mol): -1950.273499149
Atomization free energy at 298.15 K (kcal/mol): -1791.397632984