Molecule SMILES: CCC1CCOC(C)=N1
Rotational constants A, B, C (GHz): 2.54605, 1.21611, 0.87265
Dipole moment mu (Debye): 1.6481
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1400.1346
Zero-point vibrational energy (Hartree): 0.194455
Internal energy at 0 K (Hartree): -404.386064
Internal energy at 298.15 K (Hartree): -404.376528
Enthalpy at 298.15 K (Hartree): -404.375584
Free energy at 298.15 K (Hartree): -404.420529
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -2074.965812539
Atomization energy at 298.15 K (kcal/mol): -2088.5344396461
Atomization enthalpy at 298.15 K (kcal/mol): -2100.982335679
Atomization free energy at 298.15 K (kcal/mol): -1926.97346247