Molecule SMILES: OC1CN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.82999, 2.55652, 1.76537
Dipole moment mu (Debye): 2.1784
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 784.8612
Zero-point vibrational energy (Hartree): 0.143843
Internal energy at 0 K (Hartree): -400.956396
Internal energy at 298.15 K (Hartree): -400.949518
Enthalpy at 298.15 K (Hartree): -400.948574
Free energy at 298.15 K (Hartree): -400.986907
Heat capacity at 298.15 K (cal/mol K): 27.946
Atomization energy at 0 K (kcal/mol): -1573.20271354
Atomization energy at 298.15 K (kcal/mol): -1583.995240831
Atomization enthalpy at 298.15 K (kcal/mol): -1593.478784348
Atomization free energy at 298.15 K (kcal/mol): -1458.342211162