Molecule SMILES: NC(=O)OC1C2CC1C2
Rotational constants A, B, C (GHz): 4.30064, 1.04794, 0.96169
Dipole moment mu (Debye): 2.3063
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0567
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1254.0806
Zero-point vibrational energy (Hartree): 0.14882
Internal energy at 0 K (Hartree): -439.0794
Internal energy at 298.15 K (Hartree): -439.071348
Enthalpy at 298.15 K (Hartree): -439.070404
Free energy at 298.15 K (Hartree): -439.112902
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1746.5407796281
Atomization energy at 298.15 K (kcal/mol): -1757.485791606
Atomization enthalpy at 298.15 K (kcal/mol): -1767.561703619
Atomization free energy at 298.15 K (kcal/mol): -1624.430038264