Molecule SMILES: CCC1(C)CC2CN2C1
Rotational constants A, B, C (GHz): 2.67222, 1.27047, 1.14027
Dipole moment mu (Debye): 1.5971
Isotropic polarizability alpha (Bohr^3): 87.62
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1244.5616
Zero-point vibrational energy (Hartree): 0.218489
Internal energy at 0 K (Hartree): -368.400626
Internal energy at 298.15 K (Hartree): -368.391454
Enthalpy at 298.15 K (Hartree): -368.39051
Free energy at 298.15 K (Hartree): -368.434116
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -2220.436831446
Atomization energy at 298.15 K (kcal/mol): -2236.0116048261
Atomization enthalpy at 298.15 K (kcal/mol): -2249.645492869
Atomization free energy at 298.15 K (kcal/mol): -2058.7177220021