Molecule SMILES: C1CC1C1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.64464, 1.24416, 1.11437
Dipole moment mu (Debye): 1.6574
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1159.7529
Zero-point vibrational energy (Hartree): 0.1719
Internal energy at 0 K (Hartree): -365.893942
Internal energy at 298.15 K (Hartree): -365.88627
Enthalpy at 298.15 K (Hartree): -365.885326
Free energy at 298.15 K (Hartree): -365.926573
Heat capacity at 298.15 K (cal/mol K): 30.808
Atomization energy at 0 K (kcal/mol): -1903.173301118
Atomization energy at 298.15 K (kcal/mol): -1916.1351270221
Atomization enthalpy at 298.15 K (kcal/mol): -1927.397031045
Atomization free energy at 298.15 K (kcal/mol): -1767.6570849871