Molecule SMILES: CC1(CO)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.45182, 1.31475, 1.1365
Dipole moment mu (Debye): 1.9453
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1133.8475
Zero-point vibrational energy (Hartree): 0.170683
Internal energy at 0 K (Hartree): -403.040926
Internal energy at 298.15 K (Hartree): -403.032623
Enthalpy at 298.15 K (Hartree): -403.031679
Free energy at 298.15 K (Hartree): -403.073521
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1858.7312312111
Atomization energy at 298.15 K (kcal/mol): -1871.296471427
Atomization enthalpy at 298.15 K (kcal/mol): -1882.55837545
Atomization free energy at 298.15 K (kcal/mol): -1722.9364010841