Molecule SMILES: CC(C1CC1)C(C)=NO
Rotational constants A, B, C (GHz): 2.84013, 1.00864, 0.8172
Dipole moment mu (Debye): 0.5898
Isotropic polarizability alpha (Bohr^3): 85.84
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1468.2911
Zero-point vibrational energy (Hartree): 0.191702
Internal energy at 0 K (Hartree): -404.303295
Internal energy at 298.15 K (Hartree): -404.292807
Enthalpy at 298.15 K (Hartree): -404.291863
Free energy at 298.15 K (Hartree): -404.339236
Heat capacity at 298.15 K (cal/mol K): 38.557
Atomization energy at 0 K (kcal/mol): -2023.0275201181
Atomization energy at 298.15 K (kcal/mol): -2035.9987586571
Atomization enthalpy at 298.15 K (kcal/mol): -2048.44665469
Atomization free energy at 298.15 K (kcal/mol): -1875.9613733331