Molecule SMILES: CC1(O)CCCN2CC12
Rotational constants A, B, C (GHz): 2.37313, 1.63185, 1.28158
Dipole moment mu (Debye): 2.6371
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1102.2662
Zero-point vibrational energy (Hartree): 0.19518
Internal energy at 0 K (Hartree): -404.333427
Internal energy at 298.15 K (Hartree): -404.324805
Enthalpy at 298.15 K (Hartree): -404.323861
Free energy at 298.15 K (Hartree): -404.365906
Heat capacity at 298.15 K (cal/mol K): 34.985
Atomization energy at 0 K (kcal/mol): -2041.935621306
Atomization energy at 298.15 K (kcal/mol): -2056.0777916391
Atomization enthalpy at 298.15 K (kcal/mol): -2068.525687672
Atomization free energy at 298.15 K (kcal/mol): -1892.697038363