Molecule SMILES: O=CN1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.7259, 1.27876, 1.14149
Dipole moment mu (Debye): 3.2938
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1088.968
Zero-point vibrational energy (Hartree): 0.150296
Internal energy at 0 K (Hartree): -439.097592
Internal energy at 298.15 K (Hartree): -439.090305
Enthalpy at 298.15 K (Hartree): -439.08936
Free energy at 298.15 K (Hartree): -439.129698
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1757.9564233561
Atomization energy at 298.15 K (kcal/mol): -1769.3814797191
Atomization enthalpy at 298.15 K (kcal/mol): -1779.456764223
Atomization free energy at 298.15 K (kcal/mol): -1634.969679428