Molecule SMILES: CC1(CN1)C1CCCO1
Rotational constants A, B, C (GHz): 3.25484, 1.12729, 1.09583
Dipole moment mu (Debye): 1.3795
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1249.5998
Zero-point vibrational energy (Hartree): 0.195597
Internal energy at 0 K (Hartree): -404.333493
Internal energy at 298.15 K (Hartree): -404.324575
Enthalpy at 298.15 K (Hartree): -404.323631
Free energy at 298.15 K (Hartree): -404.367567
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -2041.9770369
Atomization energy at 298.15 K (kcal/mol): -2055.933464569
Atomization enthalpy at 298.15 K (kcal/mol): -2068.381360602
Atomization free energy at 298.15 K (kcal/mol): -1893.739330812