Molecule SMILES: C1CC23CC(C=C2)N13
Rotational constants A, B, C (GHz): 3.91653, 2.34458, 2.22667
Dipole moment mu (Debye): 0.7911
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 719.3959
Zero-point vibrational energy (Hartree): 0.143727
Internal energy at 0 K (Hartree): -326.606562
Internal energy at 298.15 K (Hartree): -326.60077
Enthalpy at 298.15 K (Hartree): -326.599826
Free energy at 298.15 K (Hartree): -326.635842
Heat capacity at 298.15 K (cal/mol K): 25.252
Atomization energy at 0 K (kcal/mol): -1627.03043556
Atomization energy at 298.15 K (kcal/mol): -1638.5056926431
Atomization enthalpy at 298.15 K (kcal/mol): -1647.98923616
Atomization free energy at 298.15 K (kcal/mol): -1511.9095169471