Molecule SMILES: CCC1CC1N1CC1C
Rotational constants A, B, C (GHz): 3.76163, 0.84266, 0.7547
Dipole moment mu (Debye): 1.2281
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1641.5428
Zero-point vibrational energy (Hartree): 0.216173
Internal energy at 0 K (Hartree): -368.374408
Internal energy at 298.15 K (Hartree): -368.364194
Enthalpy at 298.15 K (Hartree): -368.36325
Free energy at 298.15 K (Hartree): -368.410212
Heat capacity at 298.15 K (cal/mol K): 38.061
Atomization energy at 0 K (kcal/mol): -2203.9848004841
Atomization energy at 298.15 K (kcal/mol): -2218.9057094861
Atomization enthalpy at 298.15 K (kcal/mol): -2232.539597529
Atomization free energy at 298.15 K (kcal/mol): -2043.7177468661