Molecule SMILES: CC1C(C)C2(O)CN1C2
Rotational constants A, B, C (GHz): 2.38583, 1.73539, 1.25439
Dipole moment mu (Debye): 0.7536
Isotropic polarizability alpha (Bohr^3): 80.74
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1091.864
Zero-point vibrational energy (Hartree): 0.19492
Internal energy at 0 K (Hartree): -404.31898
Internal energy at 298.15 K (Hartree): -404.310219
Enthalpy at 298.15 K (Hartree): -404.309274
Free energy at 298.15 K (Hartree): -404.351524
Heat capacity at 298.15 K (cal/mol K): 35.241
Atomization energy at 0 K (kcal/mol): -2032.8699987831
Atomization energy at 298.15 K (kcal/mol): -2046.9249453651
Atomization enthalpy at 298.15 K (kcal/mol): -2059.372213889
Atomization free energy at 298.15 K (kcal/mol): -1883.672203925