Molecule SMILES: ON=C1CCC11CN1
Rotational constants A, B, C (GHz): 3.59558, 1.64351, 1.24841
Dipole moment mu (Debye): 1.0482
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 967.0609
Zero-point vibrational energy (Hartree): 0.130342
Internal energy at 0 K (Hartree): -379.839441
Internal energy at 298.15 K (Hartree): -379.831798
Enthalpy at 298.15 K (Hartree): -379.830854
Free energy at 298.15 K (Hartree): -379.871542
Heat capacity at 298.15 K (cal/mol K): 28.55
Atomization energy at 0 K (kcal/mol): -1487.8840798641
Atomization energy at 298.15 K (kcal/mol): -1497.308010026
Atomization enthalpy at 298.15 K (kcal/mol): -1506.198557538
Atomization free energy at 298.15 K (kcal/mol): -1380.654714435