Molecule SMILES: CC1(C)C2C3C4C1C2N34
Rotational constants A, B, C (GHz): 3.37281, 1.69619, 1.49603
Dipole moment mu (Debye): 2.0143
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 961.5516
Zero-point vibrational energy (Hartree): 0.17183
Internal energy at 0 K (Hartree): -365.933061
Internal energy at 298.15 K (Hartree): -365.925731
Enthalpy at 298.15 K (Hartree): -365.924787
Free energy at 298.15 K (Hartree): -365.964154
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1927.7208256891
Atomization energy at 298.15 K (kcal/mol): -1940.8972596711
Atomization enthalpy at 298.15 K (kcal/mol): -1952.159163694
Atomization free energy at 298.15 K (kcal/mol): -1791.2395007161