Molecule SMILES: CC1(O)CN2CCC12
Rotational constants A, B, C (GHz): 3.57348, 1.81086, 1.64744
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 882.4103
Zero-point vibrational energy (Hartree): 0.165247
Internal energy at 0 K (Hartree): -365.014367
Internal energy at 298.15 K (Hartree): -365.006577
Enthalpy at 298.15 K (Hartree): -365.005632
Free energy at 298.15 K (Hartree): -365.04626
Heat capacity at 298.15 K (cal/mol K): 30.405
Atomization energy at 0 K (kcal/mol): -1745.913270628
Atomization energy at 298.15 K (kcal/mol): -1757.911242708
Atomization enthalpy at 298.15 K (kcal/mol): -1768.580150726
Atomization free energy at 298.15 K (kcal/mol): -1618.805047588