Molecule SMILES: CCC12CC3C(C1C)N23
Rotational constants A, B, C (GHz): 2.43403, 1.58876, 1.25565
Dipole moment mu (Debye): 1.6934
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1128.4533
Zero-point vibrational energy (Hartree): 0.194581
Internal energy at 0 K (Hartree): -367.169128
Internal energy at 298.15 K (Hartree): -367.160404
Enthalpy at 298.15 K (Hartree): -367.159459
Free energy at 298.15 K (Hartree): -367.202268
Heat capacity at 298.15 K (cal/mol K): 34.061
Atomization energy at 0 K (kcal/mol): -2075.5123728781
Atomization energy at 298.15 K (kcal/mol): -2089.5911648021
Atomization enthalpy at 298.15 K (kcal/mol): -2102.038433326
Atomization free energy at 298.15 K (kcal/mol): -1926.9445970561