Molecule SMILES: CCC1COC(C1)=NC
Rotational constants A, B, C (GHz): 5.24755, 0.79613, 0.71808
Dipole moment mu (Debye): 2.8679
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1648.5542
Zero-point vibrational energy (Hartree): 0.194011
Internal energy at 0 K (Hartree): -404.377712
Internal energy at 298.15 K (Hartree): -404.367729
Enthalpy at 298.15 K (Hartree): -404.366785
Free energy at 298.15 K (Hartree): -404.413871
Heat capacity at 298.15 K (cal/mol K): 35.629
Atomization energy at 0 K (kcal/mol): -2069.724857371
Atomization energy at 298.15 K (kcal/mol): -2083.012987955
Atomization enthalpy at 298.15 K (kcal/mol): -2095.460883988
Atomization free energy at 298.15 K (kcal/mol): -1922.795507548