Molecule SMILES: C1C2CCCN=COC12
Rotational constants A, B, C (GHz): 2.42867, 1.78339, 1.20466
Dipole moment mu (Debye): 2.2139
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1069.0129
Zero-point vibrational energy (Hartree): 0.173665
Internal energy at 0 K (Hartree): -403.137322
Internal energy at 298.15 K (Hartree): -403.129655
Enthalpy at 298.15 K (Hartree): -403.128711
Free energy at 298.15 K (Hartree): -403.169194
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1919.220588775
Atomization energy at 298.15 K (kcal/mol): -1932.1849247151
Atomization enthalpy at 298.15 K (kcal/mol): -1943.446828738
Atomization free energy at 298.15 K (kcal/mol): -1782.9720696411