Molecule SMILES: C1CN1C12CC3C1CC23
Rotational constants A, B, C (GHz): 3.53228, 1.41092, 1.26699
Dipole moment mu (Debye): 1.0989
Isotropic polarizability alpha (Bohr^3): 84.05
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1072.4808
Zero-point vibrational energy (Hartree): 0.172104
Internal energy at 0 K (Hartree): -365.903375
Internal energy at 298.15 K (Hartree): -365.896062
Enthalpy at 298.15 K (Hartree): -365.895118
Free energy at 298.15 K (Hartree): -365.935232
Heat capacity at 298.15 K (cal/mol K): 29.751
Atomization energy at 0 K (kcal/mol): -1909.092593515
Atomization energy at 298.15 K (kcal/mol): -1922.27969515
Atomization enthalpy at 298.15 K (kcal/mol): -1933.541599173
Atomization free energy at 298.15 K (kcal/mol): -1773.090685418