Molecule SMILES: OC1(C2CN2)C2CCC12
Rotational constants A, B, C (GHz): 4.10205, 1.10353, 1.08832
Dipole moment mu (Debye): 2.4272
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1206.4737
Zero-point vibrational energy (Hartree): 0.171818
Internal energy at 0 K (Hartree): -403.084342
Internal energy at 298.15 K (Hartree): -403.076048
Enthalpy at 298.15 K (Hartree): -403.075104
Free energy at 298.15 K (Hartree): -403.117103
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1885.975161955
Atomization energy at 298.15 K (kcal/mol): -1898.546049752
Atomization enthalpy at 298.15 K (kcal/mol): -1909.807953775
Atomization free energy at 298.15 K (kcal/mol): -1750.284498322