Molecule SMILES: C1CN2CCCN=C2O1
Rotational constants A, B, C (GHz): 3.33636, 1.54813, 1.11849
Dipole moment mu (Debye): 4.3076
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1092.1237
Zero-point vibrational energy (Hartree): 0.163631
Internal energy at 0 K (Hartree): -419.237187
Internal energy at 298.15 K (Hartree): -419.229725
Enthalpy at 298.15 K (Hartree): -419.228781
Free energy at 298.15 K (Hartree): -419.269261
Heat capacity at 298.15 K (cal/mol K): 28.589
Atomization energy at 0 K (kcal/mol): -1833.282603716
Atomization energy at 298.15 K (kcal/mol): -1845.486398748
Atomization enthalpy at 298.15 K (kcal/mol): -1856.155306766
Atomization free energy at 298.15 K (kcal/mol): -1703.538215367