Molecule SMILES: CN1CC2(C)OC2C1=O
Rotational constants A, B, C (GHz): 3.02176, 1.41899, 1.0983
Dipole moment mu (Debye): 4.1875
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1134.2592
Zero-point vibrational energy (Hartree): 0.147169
Internal energy at 0 K (Hartree): -439.113944
Internal energy at 298.15 K (Hartree): -439.105289
Enthalpy at 298.15 K (Hartree): -439.104344
Free energy at 298.15 K (Hartree): -439.147063
Heat capacity at 298.15 K (cal/mol K): 31.946
Atomization energy at 0 K (kcal/mol): -1768.217450524
Atomization energy at 298.15 K (kcal/mol): -1778.7840745751
Atomization enthalpy at 298.15 K (kcal/mol): -1788.859359079
Atomization free energy at 298.15 K (kcal/mol): -1645.866373213