Molecule SMILES: CC12C3CN1CC2(O)C3
Rotational constants A, B, C (GHz): 2.34569, 1.83922, 1.62546
Dipole moment mu (Debye): 2.0998
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 969.9189
Zero-point vibrational energy (Hartree): 0.170829
Internal energy at 0 K (Hartree): -403.094389
Internal energy at 298.15 K (Hartree): -403.086146
Enthalpy at 298.15 K (Hartree): -403.085202
Free energy at 298.15 K (Hartree): -403.126567
Heat capacity at 298.15 K (cal/mol K): 32.691
Atomization energy at 0 K (kcal/mol): -1892.279744878
Atomization energy at 298.15 K (kcal/mol): -1904.882635634
Atomization enthalpy at 298.15 K (kcal/mol): -1916.144539657
Atomization free energy at 298.15 K (kcal/mol): -1756.2232434981