Molecule SMILES: C1CC(C1)OC(=O)N
Rotational constants A, B, C (GHz): 5.40909, 1.17695, 1.065
Dipole moment mu (Debye): 2.3144
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1124.2034
Zero-point vibrational energy (Hartree): 0.142592
Internal energy at 0 K (Hartree): -401.037684
Internal energy at 298.15 K (Hartree): -401.029533
Enthalpy at 298.15 K (Hartree): -401.028588
Free energy at 298.15 K (Hartree): -401.071399
Heat capacity at 298.15 K (cal/mol K): 29.578
Atomization energy at 0 K (kcal/mol): -1624.211665132
Atomization energy at 298.15 K (kcal/mol): -1634.205373466
Atomization enthalpy at 298.15 K (kcal/mol): -1643.688289474
Atomization free energy at 298.15 K (kcal/mol): -1511.36170159