Molecule SMILES: CN1C2C(=O)OCC12C
Rotational constants A, B, C (GHz): 2.54737, 1.52277, 1.3491
Dipole moment mu (Debye): 3.9925
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1045.705
Zero-point vibrational energy (Hartree): 0.14734
Internal energy at 0 K (Hartree): -439.101815
Internal energy at 298.15 K (Hartree): -439.093404
Enthalpy at 298.15 K (Hartree): -439.09246
Free energy at 298.15 K (Hartree): -439.134498
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1760.606393863
Atomization energy at 298.15 K (kcal/mol): -1771.32613011
Atomization enthalpy at 298.15 K (kcal/mol): -1781.4020421231
Atomization free energy at 298.15 K (kcal/mol): -1637.981722628