Molecule SMILES: CCCN1C2C3CC3C12
Rotational constants A, B, C (GHz): 3.94882, 0.9132, 0.84152
Dipole moment mu (Debye): 0.7649
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1486.727
Zero-point vibrational energy (Hartree): 0.193563
Internal energy at 0 K (Hartree): -367.114329
Internal energy at 298.15 K (Hartree): -367.105442
Enthalpy at 298.15 K (Hartree): -367.104498
Free energy at 298.15 K (Hartree): -367.148391
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -2041.125507187
Atomization energy at 298.15 K (kcal/mol): -2055.102015144
Atomization enthalpy at 298.15 K (kcal/mol): -2067.549911177
Atomization free energy at 298.15 K (kcal/mol): -1893.136294663