Molecule SMILES: CCC1(C)C2CN2C1C
Rotational constants A, B, C (GHz): 2.25213, 1.41643, 1.22709
Dipole moment mu (Debye): 1.6264
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1211.7457
Zero-point vibrational energy (Hartree): 0.216539
Internal energy at 0 K (Hartree): -368.375936
Internal energy at 298.15 K (Hartree): -368.366135
Enthalpy at 298.15 K (Hartree): -368.365191
Free energy at 298.15 K (Hartree): -368.409768
Heat capacity at 298.15 K (cal/mol K): 38.205
Atomization energy at 0 K (kcal/mol): -2204.9436342361
Atomization energy at 298.15 K (kcal/mol): -2220.1237044551
Atomization enthalpy at 298.15 K (kcal/mol): -2233.757592498
Atomization free energy at 298.15 K (kcal/mol): -2043.4391328701