Molecule SMILES: CC1(C)CC1(O)C1CN1
Rotational constants A, B, C (GHz): 2.73471, 1.22177, 1.08027
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1254.8307
Zero-point vibrational energy (Hartree): 0.19258
Internal energy at 0 K (Hartree): -404.309679
Internal energy at 298.15 K (Hartree): -404.299748
Enthalpy at 298.15 K (Hartree): -404.298804
Free energy at 298.15 K (Hartree): -404.344018
Heat capacity at 298.15 K (cal/mol K): 38.022
Atomization energy at 0 K (kcal/mol): -2027.0335375741
Atomization energy at 298.15 K (kcal/mol): -2040.3542986261
Atomization enthalpy at 298.15 K (kcal/mol): -2052.802194659
Atomization free energy at 298.15 K (kcal/mol): -1878.9621213711