Molecule SMILES: C1CN1C12C3CC1CC23
Rotational constants A, B, C (GHz): 3.41659, 1.38216, 1.29433
Dipole moment mu (Debye): 1.1108
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1076.1213
Zero-point vibrational energy (Hartree): 0.172499
Internal energy at 0 K (Hartree): -365.924014
Internal energy at 298.15 K (Hartree): -365.91662
Enthalpy at 298.15 K (Hartree): -365.915676
Free energy at 298.15 K (Hartree): -365.95596
Heat capacity at 298.15 K (cal/mol K): 29.962
Atomization energy at 0 K (kcal/mol): -1922.043751766
Atomization energy at 298.15 K (kcal/mol): -1935.1800251721
Atomization enthalpy at 298.15 K (kcal/mol): -1946.441929195
Atomization free energy at 298.15 K (kcal/mol): -1786.09769197