Molecule SMILES: CC1(O)C2C3CC1N23
Rotational constants A, B, C (GHz): 3.75088, 2.1734, 1.86902
Dipole moment mu (Debye): 2.8132
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 776.442
Zero-point vibrational energy (Hartree): 0.14234
Internal energy at 0 K (Hartree): -363.798519
Internal energy at 298.15 K (Hartree): -363.791552
Enthalpy at 298.15 K (Hartree): -363.790607
Free energy at 298.15 K (Hartree): -363.82905
Heat capacity at 298.15 K (cal/mol K): 27.91
Atomization energy at 0 K (kcal/mol): -1610.8093279101
Atomization energy at 298.15 K (kcal/mol): -1621.546634409
Atomization enthalpy at 298.15 K (kcal/mol): -1631.029550417
Atomization free energy at 298.15 K (kcal/mol): -1496.217399384