Molecule SMILES: OCC1CN=CNC1=O
Rotational constants A, B, C (GHz): 2.6255, 1.48758, 1.09603
Dipole moment mu (Debye): 2.7302
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1096.5884
Zero-point vibrational energy (Hartree): 0.138189
Internal energy at 0 K (Hartree): -455.188503
Internal energy at 298.15 K (Hartree): -455.180381
Enthalpy at 298.15 K (Hartree): -455.179437
Free energy at 298.15 K (Hartree): -455.221616
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1666.3997227111
Atomization energy at 298.15 K (kcal/mol): -1676.411628806
Atomization enthalpy at 298.15 K (kcal/mol): -1685.894544814
Atomization free energy at 298.15 K (kcal/mol): -1550.422254313