Molecule SMILES: CCC1(C)C2C3CC2N13
Rotational constants A, B, C (GHz): 3.31881, 1.34736, 1.16693
Dipole moment mu (Debye): 1.5104
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1166.8256
Zero-point vibrational energy (Hartree): 0.193942
Internal energy at 0 K (Hartree): -367.121005
Internal energy at 298.15 K (Hartree): -367.112445
Enthalpy at 298.15 K (Hartree): -367.1115
Free energy at 298.15 K (Hartree): -367.153954
Heat capacity at 298.15 K (cal/mol K): 33.954
Atomization energy at 0 K (kcal/mol): -2045.3147572711
Atomization energy at 298.15 K (kcal/mol): -2059.4964606711
Atomization enthalpy at 298.15 K (kcal/mol): -2071.943729195
Atomization free energy at 298.15 K (kcal/mol): -1896.6271272301