Molecule SMILES: CCC1C(=N)OC1(C)C
Rotational constants A, B, C (GHz): 2.17673, 1.34114, 1.03498
Dipole moment mu (Debye): 2.8263
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1298.0532
Zero-point vibrational energy (Hartree): 0.192356
Internal energy at 0 K (Hartree): -404.372701
Internal energy at 298.15 K (Hartree): -404.362601
Enthalpy at 298.15 K (Hartree): -404.361657
Free energy at 298.15 K (Hartree): -404.407454
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -2066.580409772
Atomization energy at 298.15 K (kcal/mol): -2079.795121803
Atomization enthalpy at 298.15 K (kcal/mol): -2092.243017836
Atomization free energy at 298.15 K (kcal/mol): -1918.768782295