Molecule SMILES: CC(O)C12CC=CC1N2
Rotational constants A, B, C (GHz): 3.03298, 1.26045, 1.1767
Dipole moment mu (Debye): 2.2055
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1155.1835
Zero-point vibrational energy (Hartree): 0.171108
Internal energy at 0 K (Hartree): -403.132736
Internal energy at 298.15 K (Hartree): -403.123953
Enthalpy at 298.15 K (Hartree): -403.123009
Free energy at 298.15 K (Hartree): -403.166131
Heat capacity at 298.15 K (cal/mol K): 33.867
Atomization energy at 0 K (kcal/mol): -1916.3428325011
Atomization energy at 298.15 K (kcal/mol): -1928.606868397
Atomization enthalpy at 298.15 K (kcal/mol): -1939.86877242
Atomization free energy at 298.15 K (kcal/mol): -1781.050009574