Molecule SMILES: C1C2CCC11N=COC21
Rotational constants A, B, C (GHz): 3.52684, 1.76647, 1.52395
Dipole moment mu (Debye): 1.649
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 903.8106
Zero-point vibrational energy (Hartree): 0.151874
Internal energy at 0 K (Hartree): -401.935244
Internal energy at 298.15 K (Hartree): -401.929106
Enthalpy at 298.15 K (Hartree): -401.928161
Free energy at 298.15 K (Hartree): -401.965338
Heat capacity at 298.15 K (cal/mol K): 26.403
Atomization energy at 0 K (kcal/mol): -1792.757444987
Atomization energy at 298.15 K (kcal/mol): -1804.9041367001
Atomization enthalpy at 298.15 K (kcal/mol): -1814.979421204
Atomization free energy at 298.15 K (kcal/mol): -1668.764176623