Molecule SMILES: CC12CN1CC21CC1
Rotational constants A, B, C (GHz): 3.21693, 2.0605, 1.63308
Dipole moment mu (Debye): 1.5804
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 879.0181
Zero-point vibrational energy (Hartree): 0.165549
Internal energy at 0 K (Hartree): -327.870493
Internal energy at 298.15 K (Hartree): -327.862933
Enthalpy at 298.15 K (Hartree): -327.861989
Free energy at 298.15 K (Hartree): -327.901811
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -1792.306893525
Atomization energy at 298.15 K (kcal/mol): -1804.449820184
Atomization enthalpy at 298.15 K (kcal/mol): -1815.119355711
Atomization free energy at 298.15 K (kcal/mol): -1665.093876482