Molecule SMILES: CN1C(=O)OC2CC12C
Rotational constants A, B, C (GHz): 2.54121, 1.74754, 1.2269
Dipole moment mu (Debye): 4.8987
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1045.2452
Zero-point vibrational energy (Hartree): 0.147442
Internal energy at 0 K (Hartree): -439.123267
Internal energy at 298.15 K (Hartree): -439.114771
Enthalpy at 298.15 K (Hartree): -439.113827
Free energy at 298.15 K (Hartree): -439.156194
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1774.067716931
Atomization energy at 298.15 K (kcal/mol): -1784.734114913
Atomization enthalpy at 298.15 K (kcal/mol): -1794.810026926
Atomization free energy at 298.15 K (kcal/mol): -1651.596157892