Molecule SMILES: CN1C2COCC(O)C12
Rotational constants A, B, C (GHz): 2.07929, 1.91476, 1.41824
Dipole moment mu (Debye): 1.6067
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1016.3612
Zero-point vibrational energy (Hartree): 0.17231
Internal energy at 0 K (Hartree): -440.243657
Internal energy at 298.15 K (Hartree): -440.235326
Enthalpy at 298.15 K (Hartree): -440.234382
Free energy at 298.15 K (Hartree): -440.276246
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1849.270905527
Atomization energy at 298.15 K (kcal/mol): -1861.817947982
Atomization enthalpy at 298.15 K (kcal/mol): -1873.079852005
Atomization free energy at 298.15 K (kcal/mol): -1713.216286674