Molecule SMILES: CN1CC(C=O)C1CO
Rotational constants A, B, C (GHz): 2.09067, 1.43483, 0.92938
Dipole moment mu (Debye): 3.2258
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1278.2085
Zero-point vibrational energy (Hartree): 0.168795
Internal energy at 0 K (Hartree): -440.257608
Internal energy at 298.15 K (Hartree): -440.247645
Enthalpy at 298.15 K (Hartree): -440.246701
Free energy at 298.15 K (Hartree): -440.293661
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1858.025283586
Atomization energy at 298.15 K (kcal/mol): -1869.548231353
Atomization enthalpy at 298.15 K (kcal/mol): -1880.810135376
Atomization free energy at 298.15 K (kcal/mol): -1724.144355909