Molecule SMILES: CC12C(O)C3CN1C23C
Rotational constants A, B, C (GHz): 2.40055, 1.72333, 1.34158
Dipole moment mu (Debye): 2.8066
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1055.6623
Zero-point vibrational energy (Hartree): 0.170142
Internal energy at 0 K (Hartree): -403.095162
Internal energy at 298.15 K (Hartree): -403.086342
Enthalpy at 298.15 K (Hartree): -403.085398
Free energy at 298.15 K (Hartree): -403.127926
Heat capacity at 298.15 K (cal/mol K): 34.054
Atomization energy at 0 K (kcal/mol): -1892.7648093351
Atomization energy at 298.15 K (kcal/mol): -1905.005627398
Atomization enthalpy at 298.15 K (kcal/mol): -1916.267531421
Atomization free energy at 298.15 K (kcal/mol): -1757.076028229