Molecule SMILES: N=C1OC(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.99773, 1.46811, 1.07528
Dipole moment mu (Debye): 2.8697
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1088.3045
Zero-point vibrational energy (Hartree): 0.124995
Internal energy at 0 K (Hartree): -437.935271
Internal energy at 298.15 K (Hartree): -437.927667
Enthalpy at 298.15 K (Hartree): -437.926723
Free energy at 298.15 K (Hartree): -437.968129
Heat capacity at 298.15 K (cal/mol K): 28.9
Atomization energy at 0 K (kcal/mol): -1656.441154881
Atomization energy at 298.15 K (kcal/mol): -1665.890185403
Atomization enthalpy at 298.15 K (kcal/mol): -1674.780105406
Atomization free energy at 298.15 K (kcal/mol): -1547.297259493