Molecule SMILES: CCC1(C)CC2C1N2C
Rotational constants A, B, C (GHz): 3.22046, 1.14656, 1.03295
Dipole moment mu (Debye): 1.053
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 1310.3897
Zero-point vibrational energy (Hartree): 0.216423
Internal energy at 0 K (Hartree): -368.3679
Internal energy at 298.15 K (Hartree): -368.358155
Enthalpy at 298.15 K (Hartree): -368.357211
Free energy at 298.15 K (Hartree): -368.401688
Heat capacity at 298.15 K (cal/mol K): 38.031
Atomization energy at 0 K (kcal/mol): -2199.9009719121
Atomization energy at 298.15 K (kcal/mol): -2215.1161826351
Atomization enthalpy at 298.15 K (kcal/mol): -2228.750070678
Atomization free energy at 298.15 K (kcal/mol): -2038.3688601501