Molecule SMILES: CCC1=NC(CO1)(C)C
Rotational constants A, B, C (GHz): 2.85392, 1.10695, 0.98006
Dipole moment mu (Debye): 0.9221
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1366.4825
Zero-point vibrational energy (Hartree): 0.192935
Internal energy at 0 K (Hartree): -404.391262
Internal energy at 298.15 K (Hartree): -404.381194
Enthalpy at 298.15 K (Hartree): -404.38025
Free energy at 298.15 K (Hartree): -404.426925
Heat capacity at 298.15 K (cal/mol K): 36.819
Atomization energy at 0 K (kcal/mol): -2078.227604321
Atomization energy at 298.15 K (kcal/mol): -2091.4623966401
Atomization enthalpy at 298.15 K (kcal/mol): -2103.910292673
Atomization free energy at 298.15 K (kcal/mol): -1930.987010034