Molecule SMILES: CC1C2CC3C(C)C1N23
Rotational constants A, B, C (GHz): 2.14202, 1.94921, 1.4868
Dipole moment mu (Debye): 1.7816
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1033.5724
Zero-point vibrational energy (Hartree): 0.196322
Internal energy at 0 K (Hartree): -367.162837
Internal energy at 298.15 K (Hartree): -367.154801
Enthalpy at 298.15 K (Hartree): -367.153857
Free energy at 298.15 K (Hartree): -367.194883
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -2071.5647137591
Atomization energy at 298.15 K (kcal/mol): -2086.0752318751
Atomization enthalpy at 298.15 K (kcal/mol): -2098.523127908
Atomization free energy at 298.15 K (kcal/mol): -1922.3104430911