Molecule SMILES: CC1C2(C)C3CC1(C)N23
Rotational constants A, B, C (GHz): 2.34303, 1.66385, 1.35207
Dipole moment mu (Debye): 1.6464
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1105.1737
Zero-point vibrational energy (Hartree): 0.193451
Internal energy at 0 K (Hartree): -367.179618
Internal energy at 298.15 K (Hartree): -367.170554
Enthalpy at 298.15 K (Hartree): -367.16961
Free energy at 298.15 K (Hartree): -367.212526
Heat capacity at 298.15 K (cal/mol K): 35.47
Atomization energy at 0 K (kcal/mol): -2082.0949422881
Atomization energy at 298.15 K (kcal/mol): -2095.9603811521
Atomization enthalpy at 298.15 K (kcal/mol): -2108.408277185
Atomization free energy at 298.15 K (kcal/mol): -1933.3815843781