Molecule SMILES: CC1COC(=O)C2CN12
Rotational constants A, B, C (GHz): 2.66099, 1.65655, 1.26407
Dipole moment mu (Debye): 3.5371
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1028.3559
Zero-point vibrational energy (Hartree): 0.148887
Internal energy at 0 K (Hartree): -439.090642
Internal energy at 298.15 K (Hartree): -439.082842
Enthalpy at 298.15 K (Hartree): -439.081898
Free energy at 298.15 K (Hartree): -439.123097
Heat capacity at 298.15 K (cal/mol K): 30.153
Atomization energy at 0 K (kcal/mol): -1753.5952358061
Atomization energy at 298.15 K (kcal/mol): -1764.698380052
Atomization enthalpy at 298.15 K (kcal/mol): -1774.7742920651
Atomization free energy at 298.15 K (kcal/mol): -1630.827492519