Molecule SMILES: CC1OC(=O)NC2CC12
Rotational constants A, B, C (GHz): 2.45057, 1.7285, 1.15131
Dipole moment mu (Debye): 4.8652
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0482
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1075.3423
Zero-point vibrational energy (Hartree): 0.149157
Internal energy at 0 K (Hartree): -439.125686
Internal energy at 298.15 K (Hartree): -439.117762
Enthalpy at 298.15 K (Hartree): -439.116817
Free energy at 298.15 K (Hartree): -439.158127
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1775.585661202
Atomization energy at 298.15 K (kcal/mol): -1786.6109943321
Atomization enthalpy at 298.15 K (kcal/mol): -1796.6862788361
Atomization free energy at 298.15 K (kcal/mol): -1652.809132789