Molecule SMILES: CC1CN1CC1CCO1
Rotational constants A, B, C (GHz): 4.09594, 0.82166, 0.75606
Dipole moment mu (Debye): 1.9671
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1585.3066
Zero-point vibrational energy (Hartree): 0.193655
Internal energy at 0 K (Hartree): -404.295536
Internal energy at 298.15 K (Hartree): -404.286019
Enthalpy at 298.15 K (Hartree): -404.285075
Free energy at 298.15 K (Hartree): -404.331108
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -2018.1586777871
Atomization energy at 298.15 K (kcal/mol): -2031.7392275651
Atomization enthalpy at 298.15 K (kcal/mol): -2044.187123598
Atomization free energy at 298.15 K (kcal/mol): -1870.860980181