Molecule SMILES: CC1(C(=O)C=CN1)C
Rotational constants A, B, C (GHz): 2.63754, 2.38332, 1.71897
Dipole moment mu (Debye): 4.5382
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 835.4901
Zero-point vibrational energy (Hartree): 0.14214
Internal energy at 0 K (Hartree): -363.908781
Internal energy at 298.15 K (Hartree): -363.900903
Enthalpy at 298.15 K (Hartree): -363.899959
Free energy at 298.15 K (Hartree): -363.940393
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1679.999725268
Atomization energy at 298.15 K (kcal/mol): -1690.1653710681
Atomization enthalpy at 298.15 K (kcal/mol): -1699.648914585
Atomization free energy at 298.15 K (kcal/mol): -1566.086133971