Molecule SMILES: CN1C2C3CC3C12C
Rotational constants A, B, C (GHz): 2.72984, 2.39393, 1.70429
Dipole moment mu (Debye): 0.7967
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2059
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 866.2995
Zero-point vibrational energy (Hartree): 0.164446
Internal energy at 0 K (Hartree): -327.831191
Internal energy at 298.15 K (Hartree): -327.823378
Enthalpy at 298.15 K (Hartree): -327.822434
Free energy at 298.15 K (Hartree): -327.86266
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1767.644534807
Atomization energy at 298.15 K (kcal/mol): -1779.628701689
Atomization enthalpy at 298.15 K (kcal/mol): -1790.298237216
Atomization free energy at 298.15 K (kcal/mol): -1640.526271623