Molecule SMILES: O=CN1C2CC3OC2C13
Rotational constants A, B, C (GHz): 4.44279, 1.3484, 1.27478
Dipole moment mu (Debye): 2.393
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 981.8688
Zero-point vibrational energy (Hartree): 0.126128
Internal energy at 0 K (Hartree): -437.849516
Internal energy at 298.15 K (Hartree): -437.843023
Enthalpy at 298.15 K (Hartree): -437.842079
Free energy at 298.15 K (Hartree): -437.880642
Heat capacity at 298.15 K (cal/mol K): 25.833
Atomization energy at 0 K (kcal/mol): -1602.629120586
Atomization energy at 298.15 K (kcal/mol): -1612.775313607
Atomization enthalpy at 298.15 K (kcal/mol): -1621.66523361
Atomization free energy at 298.15 K (kcal/mol): -1492.39837961