Molecule SMILES: CCC(C)C1=CON=C1
Rotational constants A, B, C (GHz): 3.66594, 0.94718, 0.81008
Dipole moment mu (Debye): 3.3955
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1450.8112
Zero-point vibrational energy (Hartree): 0.170902
Internal energy at 0 K (Hartree): -403.152254
Internal energy at 298.15 K (Hartree): -403.143156
Enthalpy at 298.15 K (Hartree): -403.142212
Free energy at 298.15 K (Hartree): -403.186917
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1928.5905531631
Atomization energy at 298.15 K (kcal/mol): -1940.6569237241
Atomization enthalpy at 298.15 K (kcal/mol): -1951.918827747
Atomization free energy at 298.15 K (kcal/mol): -1794.0934116481