Molecule SMILES: C1CC1C1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.52852, 1.30413, 1.15333
Dipole moment mu (Debye): 1.5513
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1133.6656
Zero-point vibrational energy (Hartree): 0.171691
Internal energy at 0 K (Hartree): -365.892818
Internal energy at 298.15 K (Hartree): -365.885124
Enthalpy at 298.15 K (Hartree): -365.884179
Free energy at 298.15 K (Hartree): -365.925382
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1902.467981002
Atomization energy at 298.15 K (kcal/mol): -1915.4160017081
Atomization enthalpy at 298.15 K (kcal/mol): -1926.677278222
Atomization free energy at 298.15 K (kcal/mol): -1766.9097217681