Molecule SMILES: CN1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.78639, 2.83227, 2.41347
Dipole moment mu (Debye): 0.8987
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2085
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 630.0485
Zero-point vibrational energy (Hartree): 0.136945
Internal energy at 0 K (Hartree): -288.53378
Internal energy at 298.15 K (Hartree): -288.527585
Enthalpy at 298.15 K (Hartree): -288.52664
Free energy at 298.15 K (Hartree): -288.563394
Heat capacity at 298.15 K (cal/mol K): 24.508
Atomization energy at 0 K (kcal/mol): -1485.20712647
Atomization energy at 298.15 K (kcal/mol): -1495.540317173
Atomization enthalpy at 298.15 K (kcal/mol): -1504.430864685
Atomization free energy at 298.15 K (kcal/mol): -1379.422914268