Molecule SMILES: CC1(C=CCN1C=O)C
Rotational constants A, B, C (GHz): 2.28917, 1.53566, 1.15518
Dipole moment mu (Debye): 4.1238
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1145.5319
Zero-point vibrational energy (Hartree): 0.170318
Internal energy at 0 K (Hartree): -403.192455
Internal energy at 298.15 K (Hartree): -403.183362
Enthalpy at 298.15 K (Hartree): -403.182418
Free energy at 298.15 K (Hartree): -403.226023
Heat capacity at 298.15 K (cal/mol K): 34.339
Atomization energy at 0 K (kcal/mol): -1953.8170424721
Atomization energy at 298.15 K (kcal/mol): -1965.8865505781
Atomization enthalpy at 298.15 K (kcal/mol): -1977.148454601
Atomization free energy at 298.15 K (kcal/mol): -1818.6327786021