Molecule SMILES: CC1(O)C2OC(=O)C12N
Rotational constants A, B, C (GHz): 2.56976, 1.56406, 1.26868
Dipole moment mu (Debye): 3.3474
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1020.9471
Zero-point vibrational energy (Hartree): 0.121784
Internal energy at 0 K (Hartree): -475.003739
Internal energy at 298.15 K (Hartree): -474.994727
Enthalpy at 298.15 K (Hartree): -474.993783
Free energy at 298.15 K (Hartree): -475.036957
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1562.7295883301
Atomization energy at 298.15 K (kcal/mol): -1571.294458671
Atomization enthalpy at 298.15 K (kcal/mol): -1580.184378674
Atomization free energy at 298.15 K (kcal/mol): -1453.55557251