Molecule SMILES: CN1C2C(CO)CC12C
Rotational constants A, B, C (GHz): 2.83854, 1.12649, 0.9546
Dipole moment mu (Debye): 1.1452
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1335.7388
Zero-point vibrational energy (Hartree): 0.192686
Internal energy at 0 K (Hartree): -404.296298
Internal energy at 298.15 K (Hartree): -404.286422
Enthalpy at 298.15 K (Hartree): -404.285478
Free energy at 298.15 K (Hartree): -404.330764
Heat capacity at 298.15 K (cal/mol K): 36.987
Atomization energy at 0 K (kcal/mol): -2018.636839645
Atomization energy at 298.15 K (kcal/mol): -2031.9921136921
Atomization enthalpy at 298.15 K (kcal/mol): -2044.440009725
Atomization free energy at 298.15 K (kcal/mol): -1870.645117085