Molecule SMILES: CCC1C2C3CC1(C)N23
Rotational constants A, B, C (GHz): 2.65712, 1.37847, 1.15551
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1200.0584
Zero-point vibrational energy (Hartree): 0.194494
Internal energy at 0 K (Hartree): -367.16977
Internal energy at 298.15 K (Hartree): -367.161009
Enthalpy at 298.15 K (Hartree): -367.160065
Free energy at 298.15 K (Hartree): -367.20304
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -2075.9152336561
Atomization energy at 298.15 K (kcal/mol): -2089.9708077471
Atomization enthalpy at 298.15 K (kcal/mol): -2102.41870378
Atomization free energy at 298.15 K (kcal/mol): -1927.4290340041