Molecule SMILES: CC1N2CC2C1(C)CO
Rotational constants A, B, C (GHz): 2.42744, 1.3735, 1.22912
Dipole moment mu (Debye): 1.7598
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1165.6262
Zero-point vibrational energy (Hartree): 0.193166
Internal energy at 0 K (Hartree): -404.299916
Internal energy at 298.15 K (Hartree): -404.290292
Enthalpy at 298.15 K (Hartree): -404.289348
Free energy at 298.15 K (Hartree): -404.333625
Heat capacity at 298.15 K (cal/mol K): 36.901
Atomization energy at 0 K (kcal/mol): -2020.907167207
Atomization energy at 298.15 K (kcal/mol): -2034.4205735221
Atomization enthalpy at 298.15 K (kcal/mol): -2046.868469555
Atomization free energy at 298.15 K (kcal/mol): -1872.440420334