Molecule SMILES: CCC1COC(CC)=N1
Rotational constants A, B, C (GHz): 3.11154, 0.95285, 0.82515
Dipole moment mu (Debye): 1.0903
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1524.6942
Zero-point vibrational energy (Hartree): 0.194185
Internal energy at 0 K (Hartree): -404.386595
Internal energy at 298.15 K (Hartree): -404.376673
Enthalpy at 298.15 K (Hartree): -404.375729
Free energy at 298.15 K (Hartree): -404.422517
Heat capacity at 298.15 K (cal/mol K): 35.549
Atomization energy at 0 K (kcal/mol): -2075.2990198181
Atomization energy at 298.15 K (kcal/mol): -2088.625428451
Atomization enthalpy at 298.15 K (kcal/mol): -2101.073324484
Atomization free energy at 298.15 K (kcal/mol): -1928.2209503621