Molecule SMILES: CN=C1CNCCO1
Rotational constants A, B, C (GHz): 4.33007, 1.52698, 1.19698
Dipole moment mu (Debye): 2.411
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1024.3712
Zero-point vibrational energy (Hartree): 0.155679
Internal energy at 0 K (Hartree): -381.119628
Internal energy at 298.15 K (Hartree): -381.111688
Enthalpy at 298.15 K (Hartree): -381.110744
Free energy at 298.15 K (Hartree): -381.152353
Heat capacity at 298.15 K (cal/mol K): 28.953
Atomization energy at 0 K (kcal/mol): -1663.361324133
Atomization energy at 298.15 K (kcal/mol): -1674.37598961
Atomization enthalpy at 298.15 K (kcal/mol): -1684.452529132
Atomization free energy at 298.15 K (kcal/mol): -1543.152562548