Molecule SMILES: CC1(CCC1)CN2CC2
Rotational constants A, B, C (GHz): 3.30775, 0.98445, 0.92814
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1420.5079
Zero-point vibrational energy (Hartree): 0.217354
Internal energy at 0 K (Hartree): -368.372964
Internal energy at 298.15 K (Hartree): -368.363498
Enthalpy at 298.15 K (Hartree): -368.362554
Free energy at 298.15 K (Hartree): -368.407318
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -2203.078677488
Atomization energy at 298.15 K (kcal/mol): -2218.468963222
Atomization enthalpy at 298.15 K (kcal/mol): -2232.102851265
Atomization free energy at 298.15 K (kcal/mol): -2041.90173582