Molecule SMILES: CCC1CC1C(C)=NO
Rotational constants A, B, C (GHz): 2.69529, 0.97128, 0.76735
Dipole moment mu (Debye): 0.5033
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1559.7822
Zero-point vibrational energy (Hartree): 0.191552
Internal energy at 0 K (Hartree): -404.3042
Internal energy at 298.15 K (Hartree): -404.293471
Enthalpy at 298.15 K (Hartree): -404.292527
Free energy at 298.15 K (Hartree): -404.341283
Heat capacity at 298.15 K (cal/mol K): 38.558
Atomization energy at 0 K (kcal/mol): -2023.5954157631
Atomization energy at 298.15 K (kcal/mol): -2036.4154246331
Atomization enthalpy at 298.15 K (kcal/mol): -2048.863320666
Atomization free energy at 298.15 K (kcal/mol): -1877.2458842561