Molecule SMILES: C1CC2CCC1OC=N2
Rotational constants A, B, C (GHz): 2.11612, 2.04991, 1.80555
Dipole moment mu (Debye): 2.3336
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 930.28
Zero-point vibrational energy (Hartree): 0.175893
Internal energy at 0 K (Hartree): -403.178099
Internal energy at 298.15 K (Hartree): -403.170912
Enthalpy at 298.15 K (Hartree): -403.169968
Free energy at 298.15 K (Hartree): -403.209807
Heat capacity at 298.15 K (cal/mol K): 28.957
Atomization energy at 0 K (kcal/mol): -1944.808523268
Atomization energy at 298.15 K (kcal/mol): -1958.0740635281
Atomization enthalpy at 298.15 K (kcal/mol): -1969.335967551
Atomization free energy at 298.15 K (kcal/mol): -1808.4570926581