Molecule SMILES: N#CC1N=COC11CC1
Rotational constants A, B, C (GHz): 2.34853, 1.82029, 1.18775
Dipole moment mu (Debye): 4.2393
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1013.1091
Zero-point vibrational energy (Hartree): 0.113417
Internal energy at 0 K (Hartree): -416.811566
Internal energy at 298.15 K (Hartree): -416.804052
Enthalpy at 298.15 K (Hartree): -416.803108
Free energy at 298.15 K (Hartree): -416.844182
Heat capacity at 298.15 K (cal/mol K): 27.962
Atomization energy at 0 K (kcal/mol): -1566.886835455
Atomization energy at 298.15 K (kcal/mol): -1575.503789043
Atomization enthalpy at 298.15 K (kcal/mol): -1583.800713041
Atomization free energy at 298.15 K (kcal/mol): -1464.224480528