Molecule SMILES: CN1C(=O)OCC12CC2
Rotational constants A, B, C (GHz): 2.82366, 1.57492, 1.12425
Dipole moment mu (Debye): 4.845
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1086.9174
Zero-point vibrational energy (Hartree): 0.148225
Internal energy at 0 K (Hartree): -439.119709
Internal energy at 298.15 K (Hartree): -439.111322
Enthalpy at 298.15 K (Hartree): -439.110378
Free energy at 298.15 K (Hartree): -439.153005
Heat capacity at 298.15 K (cal/mol K): 31.069
Atomization energy at 0 K (kcal/mol): -1771.835039909
Atomization energy at 298.15 K (kcal/mol): -1782.569836372
Atomization enthalpy at 298.15 K (kcal/mol): -1792.645748385
Atomization free energy at 298.15 K (kcal/mol): -1649.595031691