Molecule SMILES: CC1CN2CCOC2=N1
Rotational constants A, B, C (GHz): 4.1103, 1.26818, 1.04097
Dipole moment mu (Debye): 3.9723
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1176.3169
Zero-point vibrational energy (Hartree): 0.162383
Internal energy at 0 K (Hartree): -419.233483
Internal energy at 298.15 K (Hartree): -419.225785
Enthalpy at 298.15 K (Hartree): -419.224841
Free energy at 298.15 K (Hartree): -419.265692
Heat capacity at 298.15 K (cal/mol K): 29.55
Atomization energy at 0 K (kcal/mol): -1830.95831038
Atomization energy at 298.15 K (kcal/mol): -1843.014013288
Atomization enthalpy at 298.15 K (kcal/mol): -1853.682921306
Atomization free energy at 298.15 K (kcal/mol): -1701.298635746