Molecule SMILES: CC1CC(NC=O)C1C
Rotational constants A, B, C (GHz): 3.56731, 0.88784, 0.80711
Dipole moment mu (Debye): 3.6977
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1505.3294
Zero-point vibrational energy (Hartree): 0.193721
Internal energy at 0 K (Hartree): -404.374852
Internal energy at 298.15 K (Hartree): -404.3649
Enthalpy at 298.15 K (Hartree): -404.363955
Free energy at 298.15 K (Hartree): -404.410439
Heat capacity at 298.15 K (cal/mol K): 36.622
Atomization energy at 0 K (kcal/mol): -2067.930181631
Atomization energy at 298.15 K (kcal/mol): -2081.237764994
Atomization enthalpy at 298.15 K (kcal/mol): -2093.685033518
Atomization free energy at 298.15 K (kcal/mol): -1920.64189666