Molecule SMILES: CC(O)C1C2C3CN2C13
Rotational constants A, B, C (GHz): 4.14217, 1.0805, 0.99616
Dipole moment mu (Debye): 1.1462
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1256.7601
Zero-point vibrational energy (Hartree): 0.170604
Internal energy at 0 K (Hartree): -403.042718
Internal energy at 298.15 K (Hartree): -403.034448
Enthalpy at 298.15 K (Hartree): -403.033504
Free energy at 298.15 K (Hartree): -403.075685
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1859.855727339
Atomization energy at 298.15 K (kcal/mol): -1872.441675352
Atomization enthalpy at 298.15 K (kcal/mol): -1883.703579375
Atomization free energy at 298.15 K (kcal/mol): -1724.2943305601