Molecule SMILES: CC1OC=NCC11CC1
Rotational constants A, B, C (GHz): 2.32848, 1.82353, 1.19917
Dipole moment mu (Debye): 2.3373
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1079.5681
Zero-point vibrational energy (Hartree): 0.172371
Internal energy at 0 K (Hartree): -403.153973
Internal energy at 298.15 K (Hartree): -403.14578
Enthalpy at 298.15 K (Hartree): -403.144836
Free energy at 298.15 K (Hartree): -403.186513
Heat capacity at 298.15 K (cal/mol K): 32.133
Atomization energy at 0 K (kcal/mol): -1929.669241134
Atomization energy at 298.15 K (kcal/mol): -1942.30350734
Atomization enthalpy at 298.15 K (kcal/mol): -1953.565411363
Atomization free energy at 298.15 K (kcal/mol): -1793.839898012