Molecule SMILES: CCC1(C)N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.46937, 1.34401, 1.31721
Dipole moment mu (Debye): 1.458
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1155.6451
Zero-point vibrational energy (Hartree): 0.19342
Internal energy at 0 K (Hartree): -404.271258
Internal energy at 298.15 K (Hartree): -404.26181
Enthalpy at 298.15 K (Hartree): -404.260866
Free energy at 298.15 K (Hartree): -404.305127
Heat capacity at 298.15 K (cal/mol K): 36.545
Atomization energy at 0 K (kcal/mol): -2002.924014285
Atomization energy at 298.15 K (kcal/mol): -2016.5478621841
Atomization enthalpy at 298.15 K (kcal/mol): -2028.995758217
Atomization free energy at 298.15 K (kcal/mol): -1854.5576688521