Molecule SMILES: C1CC1C12C3C4C1N4C23
Rotational constants A, B, C (GHz): 4.58293, 1.27729, 1.2179
Dipole moment mu (Debye): 2.1113
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1066.8252
Zero-point vibrational energy (Hartree): 0.148187
Internal energy at 0 K (Hartree): -364.66919
Internal energy at 298.15 K (Hartree): -364.662152
Enthalpy at 298.15 K (Hartree): -364.661207
Free energy at 298.15 K (Hartree): -364.700928
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1762.4820182641
Atomization energy at 298.15 K (kcal/mol): -1774.0645793861
Atomization enthalpy at 298.15 K (kcal/mol): -1784.13986389
Atomization free energy at 298.15 K (kcal/mol): -1639.776398368