Molecule SMILES: CN1C2C3CC3(C)C12C
Rotational constants A, B, C (GHz): 2.10585, 1.66467, 1.51916
Dipole moment mu (Debye): 1.2163
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1080.8187
Zero-point vibrational energy (Hartree): 0.193114
Internal energy at 0 K (Hartree): -367.159577
Internal energy at 298.15 K (Hartree): -367.1504
Enthalpy at 298.15 K (Hartree): -367.149455
Free energy at 298.15 K (Hartree): -367.192555
Heat capacity at 298.15 K (cal/mol K): 35.883
Atomization energy at 0 K (kcal/mol): -2069.519034419
Atomization energy at 298.15 K (kcal/mol): -2083.313564766
Atomization enthalpy at 298.15 K (kcal/mol): -2095.76083329
Atomization free energy at 298.15 K (kcal/mol): -1920.849602139