Molecule SMILES: C1CN2CCCOC2=N1
Rotational constants A, B, C (GHz): 3.3428, 1.55705, 1.11989
Dipole moment mu (Debye): 4.2995
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1089.4692
Zero-point vibrational energy (Hartree): 0.163574
Internal energy at 0 K (Hartree): -419.233253
Internal energy at 298.15 K (Hartree): -419.225906
Enthalpy at 298.15 K (Hartree): -419.224961
Free energy at 298.15 K (Hartree): -419.265104
Heat capacity at 298.15 K (cal/mol K): 28.539
Atomization energy at 0 K (kcal/mol): -1830.81398331
Atomization energy at 298.15 K (kcal/mol): -1843.0899418771
Atomization enthalpy at 298.15 K (kcal/mol): -1853.758222386
Atomization free energy at 298.15 K (kcal/mol): -1700.929660454