Molecule SMILES: CC(C)n1c(=O)ocn1
Rotational constants A, B, C (GHz): 2.72379, 1.35857, 1.13067
Dipole moment mu (Debye): 2.79
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1134.8226
Zero-point vibrational energy (Hartree): 0.135873
Internal energy at 0 K (Hartree): -455.192749
Internal energy at 298.15 K (Hartree): -455.184157
Enthalpy at 298.15 K (Hartree): -455.183213
Free energy at 298.15 K (Hartree): -455.226684
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1669.064125925
Atomization energy at 298.15 K (kcal/mol): -1678.7811027901
Atomization enthalpy at 298.15 K (kcal/mol): -1688.264018798
Atomization free energy at 298.15 K (kcal/mol): -1553.602469925