Molecule SMILES: C(COC=NCC#N)O
Rotational constants A, B, C (GHz): 4.34151, 0.61719, 0.57216
Dipole moment mu (Debye): 1.5672
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1881.6007
Zero-point vibrational energy (Hartree): 0.134189
Internal energy at 0 K (Hartree): -455.140487
Internal energy at 298.15 K (Hartree): -455.130522
Enthalpy at 298.15 K (Hartree): -455.129578
Free energy at 298.15 K (Hartree): -455.177523
Heat capacity at 298.15 K (cal/mol K): 33.619
Atomization energy at 0 K (kcal/mol): -1636.2692505671
Atomization energy at 298.15 K (kcal/mol): -1645.124657575
Atomization enthalpy at 298.15 K (kcal/mol): -1654.607573583
Atomization free energy at 298.15 K (kcal/mol): -1522.753499976