Molecule SMILES: CC1(C)C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 3.3589, 1.73716, 1.51217
Dipole moment mu (Debye): 1.7366
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 954.0421
Zero-point vibrational energy (Hartree): 0.171526
Internal energy at 0 K (Hartree): -365.929875
Internal energy at 298.15 K (Hartree): -365.922472
Enthalpy at 298.15 K (Hartree): -365.921527
Free energy at 298.15 K (Hartree): -365.961044
Heat capacity at 298.15 K (cal/mol K): 30.767
Atomization energy at 0 K (kcal/mol): -1925.721582015
Atomization energy at 298.15 K (kcal/mol): -1938.8522078401
Atomization enthalpy at 298.15 K (kcal/mol): -1950.113484354
Atomization free energy at 298.15 K (kcal/mol): -1789.2879477261