Molecule SMILES: CC1(C=O)N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.25307, 1.68304, 1.48901
Dipole moment mu (Debye): 0.9429
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 995.7445
Zero-point vibrational energy (Hartree): 0.145767
Internal energy at 0 K (Hartree): -439.010966
Internal energy at 298.15 K (Hartree): -439.002298
Enthalpy at 298.15 K (Hartree): -439.001353
Free energy at 298.15 K (Hartree): -439.044195
Heat capacity at 298.15 K (cal/mol K): 32.735
Atomization energy at 0 K (kcal/mol): -1703.597828722
Atomization energy at 298.15 K (kcal/mol): -1714.156295156
Atomization enthalpy at 298.15 K (kcal/mol): -1724.23157966
Atomization free energy at 298.15 K (kcal/mol): -1581.3157774011