Molecule SMILES: CCC1(O)CN2CC12
Rotational constants A, B, C (GHz): 3.70964, 1.6001, 1.45603
Dipole moment mu (Debye): 2.5326
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 956.185
Zero-point vibrational energy (Hartree): 0.164746
Internal energy at 0 K (Hartree): -365.012927
Internal energy at 298.15 K (Hartree): -365.004787
Enthalpy at 298.15 K (Hartree): -365.003843
Free energy at 298.15 K (Hartree): -365.045059
Heat capacity at 298.15 K (cal/mol K): 31.352
Atomization energy at 0 K (kcal/mol): -1745.009657668
Atomization energy at 298.15 K (kcal/mol): -1756.788001598
Atomization enthalpy at 298.15 K (kcal/mol): -1767.457537125
Atomization free energy at 298.15 K (kcal/mol): -1618.051409279