Molecule SMILES: CC1C2N3CC3(C)C12C
Rotational constants A, B, C (GHz): 2.04146, 1.69473, 1.49214
Dipole moment mu (Debye): 1.6475
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1090.9625
Zero-point vibrational energy (Hartree): 0.193137
Internal energy at 0 K (Hartree): -367.1634
Internal energy at 298.15 K (Hartree): -367.154143
Enthalpy at 298.15 K (Hartree): -367.153199
Free energy at 298.15 K (Hartree): -367.196529
Heat capacity at 298.15 K (cal/mol K): 35.999
Atomization energy at 0 K (kcal/mol): -2071.918001326
Atomization energy at 298.15 K (kcal/mol): -2085.662330953
Atomization enthalpy at 298.15 K (kcal/mol): -2098.110226986
Atomization free energy at 298.15 K (kcal/mol): -1923.343322905