Molecule SMILES: O=CC1(CN1)C1CCO1
Rotational constants A, B, C (GHz): 2.92481, 1.22567, 1.07087
Dipole moment mu (Debye): 1.8241
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1180.0359
Zero-point vibrational energy (Hartree): 0.147374
Internal energy at 0 K (Hartree): -439.044931
Internal energy at 298.15 K (Hartree): -439.036363
Enthalpy at 298.15 K (Hartree): -439.035418
Free energy at 298.15 K (Hartree): -439.078999
Heat capacity at 298.15 K (cal/mol K): 30.858
Atomization energy at 0 K (kcal/mol): -1724.9111719071
Atomization energy at 298.15 K (kcal/mol): -1735.5323892411
Atomization enthalpy at 298.15 K (kcal/mol): -1745.607673745
Atomization free energy at 298.15 K (kcal/mol): -1603.155600637