Molecule SMILES: CN1CC11CCC1(C)C
Rotational constants A, B, C (GHz): 2.45403, 1.30396, 1.23788
Dipole moment mu (Debye): 1.0411
Isotropic polarizability alpha (Bohr^3): 89.75
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1228.67
Zero-point vibrational energy (Hartree): 0.215662
Internal energy at 0 K (Hartree): -368.382945
Internal energy at 298.15 K (Hartree): -368.372933
Enthalpy at 298.15 K (Hartree): -368.371989
Free energy at 298.15 K (Hartree): -368.417144
Heat capacity at 298.15 K (cal/mol K): 38.653
Atomization energy at 0 K (kcal/mol): -2209.341844817
Atomization energy at 298.15 K (kcal/mol): -2224.389510637
Atomization enthalpy at 298.15 K (kcal/mol): -2238.02339868
Atomization free energy at 298.15 K (kcal/mol): -2048.067639254